Computational investigation and comparison of hydrogen storage properties of B
In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals again...
Ausführliche Beschreibung
Autor*in: |
Sayhan, Sinan [verfasserIn] Kinal, Armağan [verfasserIn] |
---|
Format: |
E-Artikel |
---|---|
Sprache: |
Englisch |
Erschienen: |
2017 |
---|
Schlagwörter: |
---|
Übergeordnetes Werk: |
Enthalten in: International journal of hydrogen energy - New York, NY [u.a.] : Elsevier, 1976, 42 |
---|---|
Übergeordnetes Werk: |
volume:42 |
DOI / URN: |
10.1016/j.ijhydene.2017.04.069 |
---|
Katalog-ID: |
ELV000752290 |
---|
LEADER | 01000caa a22002652 4500 | ||
---|---|---|---|
001 | ELV000752290 | ||
003 | DE-627 | ||
005 | 20230524141017.0 | ||
007 | cr uuu---uuuuu | ||
008 | 230427s2017 xx |||||o 00| ||eng c | ||
024 | 7 | |a 10.1016/j.ijhydene.2017.04.069 |2 doi | |
035 | |a (DE-627)ELV000752290 | ||
035 | |a (ELSEVIER)S0360-3199(17)31449-0 | ||
040 | |a DE-627 |b ger |c DE-627 |e rda | ||
041 | |a eng | ||
082 | 0 | 4 | |a 660 |a 620 |q DE-600 |
084 | |a 52.56 |2 bkl | ||
100 | 1 | |a Sayhan, Sinan |e verfasserin |4 aut | |
245 | 1 | 0 | |a Computational investigation and comparison of hydrogen storage properties of B |
264 | 1 | |c 2017 | |
336 | |a nicht spezifiziert |b zzz |2 rdacontent | ||
337 | |a Computermedien |b c |2 rdamedia | ||
338 | |a Online-Ressource |b cr |2 rdacarrier | ||
520 | |a In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24. | ||
650 | 4 | |a Boron nitride nanocages | |
650 | 4 | |a Aluminum nitride nanocages | |
650 | 4 | |a Hyrdogen storage materials | |
650 | 4 | |a B | |
650 | 4 | |a Al | |
650 | 4 | |a The DFT methods | |
700 | 1 | |a Kinal, Armağan |e verfasserin |4 aut | |
773 | 0 | 8 | |i Enthalten in |t International journal of hydrogen energy |d New York, NY [u.a.] : Elsevier, 1976 |g 42 |h Online-Ressource |w (DE-627)301511357 |w (DE-600)1484487-4 |w (DE-576)096806397 |x 1879-3487 |7 nnns |
773 | 1 | 8 | |g volume:42 |
912 | |a GBV_USEFLAG_U | ||
912 | |a SYSFLAG_U | ||
912 | |a GBV_ELV | ||
912 | |a SSG-OLC-PHA | ||
912 | |a GBV_ILN_20 | ||
912 | |a GBV_ILN_22 | ||
912 | |a GBV_ILN_23 | ||
912 | |a GBV_ILN_24 | ||
912 | |a GBV_ILN_31 | ||
912 | |a GBV_ILN_32 | ||
912 | |a GBV_ILN_40 | ||
912 | |a GBV_ILN_60 | ||
912 | |a GBV_ILN_62 | ||
912 | |a GBV_ILN_63 | ||
912 | |a GBV_ILN_65 | ||
912 | |a GBV_ILN_69 | ||
912 | |a GBV_ILN_70 | ||
912 | |a GBV_ILN_73 | ||
912 | |a GBV_ILN_74 | ||
912 | |a GBV_ILN_90 | ||
912 | |a GBV_ILN_95 | ||
912 | |a GBV_ILN_100 | ||
912 | |a GBV_ILN_105 | ||
912 | |a GBV_ILN_110 | ||
912 | |a GBV_ILN_150 | ||
912 | |a GBV_ILN_151 | ||
912 | |a GBV_ILN_187 | ||
912 | |a GBV_ILN_224 | ||
912 | |a GBV_ILN_370 | ||
912 | |a GBV_ILN_602 | ||
912 | |a GBV_ILN_702 | ||
912 | |a GBV_ILN_2001 | ||
912 | |a GBV_ILN_2003 | ||
912 | |a GBV_ILN_2004 | ||
912 | |a GBV_ILN_2005 | ||
912 | |a GBV_ILN_2006 | ||
912 | |a GBV_ILN_2007 | ||
912 | |a GBV_ILN_2008 | ||
912 | |a GBV_ILN_2009 | ||
912 | |a GBV_ILN_2010 | ||
912 | |a GBV_ILN_2011 | ||
912 | |a GBV_ILN_2014 | ||
912 | |a GBV_ILN_2015 | ||
912 | |a GBV_ILN_2020 | ||
912 | |a GBV_ILN_2021 | ||
912 | |a GBV_ILN_2025 | ||
912 | |a GBV_ILN_2026 | ||
912 | |a GBV_ILN_2027 | ||
912 | |a GBV_ILN_2031 | ||
912 | |a GBV_ILN_2034 | ||
912 | |a GBV_ILN_2037 | ||
912 | |a GBV_ILN_2038 | ||
912 | |a GBV_ILN_2039 | ||
912 | |a GBV_ILN_2044 | ||
912 | |a GBV_ILN_2048 | ||
912 | |a GBV_ILN_2049 | ||
912 | |a GBV_ILN_2050 | ||
912 | |a GBV_ILN_2055 | ||
912 | |a GBV_ILN_2056 | ||
912 | |a GBV_ILN_2059 | ||
912 | |a GBV_ILN_2061 | ||
912 | |a GBV_ILN_2064 | ||
912 | |a GBV_ILN_2065 | ||
912 | |a GBV_ILN_2068 | ||
912 | |a GBV_ILN_2070 | ||
912 | |a GBV_ILN_2086 | ||
912 | |a GBV_ILN_2088 | ||
912 | |a GBV_ILN_2098 | ||
912 | |a GBV_ILN_2106 | ||
912 | |a GBV_ILN_2108 | ||
912 | |a GBV_ILN_2111 | ||
912 | |a GBV_ILN_2112 | ||
912 | |a GBV_ILN_2113 | ||
912 | |a GBV_ILN_2116 | ||
912 | |a GBV_ILN_2118 | ||
912 | |a GBV_ILN_2119 | ||
912 | |a GBV_ILN_2122 | ||
912 | |a GBV_ILN_2129 | ||
912 | |a GBV_ILN_2143 | ||
912 | |a GBV_ILN_2144 | ||
912 | |a GBV_ILN_2147 | ||
912 | |a GBV_ILN_2148 | ||
912 | |a GBV_ILN_2152 | ||
912 | |a GBV_ILN_2153 | ||
912 | |a GBV_ILN_2188 | ||
912 | |a GBV_ILN_2190 | ||
912 | |a GBV_ILN_2232 | ||
912 | |a GBV_ILN_2336 | ||
912 | |a GBV_ILN_2470 | ||
912 | |a GBV_ILN_2507 | ||
912 | |a GBV_ILN_2522 | ||
912 | |a GBV_ILN_4035 | ||
912 | |a GBV_ILN_4037 | ||
912 | |a GBV_ILN_4046 | ||
912 | |a GBV_ILN_4112 | ||
912 | |a GBV_ILN_4125 | ||
912 | |a GBV_ILN_4126 | ||
912 | |a GBV_ILN_4242 | ||
912 | |a GBV_ILN_4251 | ||
912 | |a GBV_ILN_4305 | ||
912 | |a GBV_ILN_4313 | ||
912 | |a GBV_ILN_4322 | ||
912 | |a GBV_ILN_4323 | ||
912 | |a GBV_ILN_4324 | ||
912 | |a GBV_ILN_4325 | ||
912 | |a GBV_ILN_4326 | ||
912 | |a GBV_ILN_4333 | ||
912 | |a GBV_ILN_4334 | ||
912 | |a GBV_ILN_4335 | ||
912 | |a GBV_ILN_4338 | ||
912 | |a GBV_ILN_4393 | ||
936 | b | k | |a 52.56 |j Regenerative Energieformen |j alternative Energieformen |
951 | |a AR | ||
952 | |d 42 |
author_variant |
s s ss a k ak |
---|---|
matchkey_str |
article:18793487:2017----::opttoaivsiainncmaioohdoes |
hierarchy_sort_str |
2017 |
bklnumber |
52.56 |
publishDate |
2017 |
allfields |
10.1016/j.ijhydene.2017.04.069 doi (DE-627)ELV000752290 (ELSEVIER)S0360-3199(17)31449-0 DE-627 ger DE-627 rda eng 660 620 DE-600 52.56 bkl Sayhan, Sinan verfasserin aut Computational investigation and comparison of hydrogen storage properties of B 2017 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24. Boron nitride nanocages Aluminum nitride nanocages Hyrdogen storage materials B Al The DFT methods Kinal, Armağan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 42 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:42 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2098 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.56 Regenerative Energieformen alternative Energieformen AR 42 |
spelling |
10.1016/j.ijhydene.2017.04.069 doi (DE-627)ELV000752290 (ELSEVIER)S0360-3199(17)31449-0 DE-627 ger DE-627 rda eng 660 620 DE-600 52.56 bkl Sayhan, Sinan verfasserin aut Computational investigation and comparison of hydrogen storage properties of B 2017 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24. Boron nitride nanocages Aluminum nitride nanocages Hyrdogen storage materials B Al The DFT methods Kinal, Armağan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 42 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:42 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2098 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.56 Regenerative Energieformen alternative Energieformen AR 42 |
allfields_unstemmed |
10.1016/j.ijhydene.2017.04.069 doi (DE-627)ELV000752290 (ELSEVIER)S0360-3199(17)31449-0 DE-627 ger DE-627 rda eng 660 620 DE-600 52.56 bkl Sayhan, Sinan verfasserin aut Computational investigation and comparison of hydrogen storage properties of B 2017 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24. Boron nitride nanocages Aluminum nitride nanocages Hyrdogen storage materials B Al The DFT methods Kinal, Armağan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 42 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:42 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2098 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.56 Regenerative Energieformen alternative Energieformen AR 42 |
allfieldsGer |
10.1016/j.ijhydene.2017.04.069 doi (DE-627)ELV000752290 (ELSEVIER)S0360-3199(17)31449-0 DE-627 ger DE-627 rda eng 660 620 DE-600 52.56 bkl Sayhan, Sinan verfasserin aut Computational investigation and comparison of hydrogen storage properties of B 2017 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24. Boron nitride nanocages Aluminum nitride nanocages Hyrdogen storage materials B Al The DFT methods Kinal, Armağan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 42 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:42 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2098 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.56 Regenerative Energieformen alternative Energieformen AR 42 |
allfieldsSound |
10.1016/j.ijhydene.2017.04.069 doi (DE-627)ELV000752290 (ELSEVIER)S0360-3199(17)31449-0 DE-627 ger DE-627 rda eng 660 620 DE-600 52.56 bkl Sayhan, Sinan verfasserin aut Computational investigation and comparison of hydrogen storage properties of B 2017 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24. Boron nitride nanocages Aluminum nitride nanocages Hyrdogen storage materials B Al The DFT methods Kinal, Armağan verfasserin aut Enthalten in International journal of hydrogen energy New York, NY [u.a.] : Elsevier, 1976 42 Online-Ressource (DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 1879-3487 nnns volume:42 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2098 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 52.56 Regenerative Energieformen alternative Energieformen AR 42 |
language |
English |
source |
Enthalten in International journal of hydrogen energy 42 volume:42 |
sourceStr |
Enthalten in International journal of hydrogen energy 42 volume:42 |
format_phy_str_mv |
Article |
bklname |
Regenerative Energieformen alternative Energieformen |
institution |
findex.gbv.de |
topic_facet |
Boron nitride nanocages Aluminum nitride nanocages Hyrdogen storage materials B Al The DFT methods |
dewey-raw |
660 |
isfreeaccess_bool |
false |
container_title |
International journal of hydrogen energy |
authorswithroles_txt_mv |
Sayhan, Sinan @@aut@@ Kinal, Armağan @@aut@@ |
publishDateDaySort_date |
2017-01-01T00:00:00Z |
hierarchy_top_id |
301511357 |
dewey-sort |
3660 |
id |
ELV000752290 |
language_de |
englisch |
fullrecord |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV000752290</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230524141017.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230427s2017 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.ijhydene.2017.04.069</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV000752290</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0360-3199(17)31449-0</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">660</subfield><subfield code="a">620</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">52.56</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Sayhan, Sinan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Computational investigation and comparison of hydrogen storage properties of B</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2017</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Boron nitride nanocages</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Aluminum nitride nanocages</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Hyrdogen storage materials</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">B</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Al</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">The DFT methods</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Kinal, Armağan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">International journal of hydrogen energy</subfield><subfield code="d">New York, NY [u.a.] : Elsevier, 1976</subfield><subfield code="g">42</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)301511357</subfield><subfield code="w">(DE-600)1484487-4</subfield><subfield code="w">(DE-576)096806397</subfield><subfield code="x">1879-3487</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:42</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_187</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2001</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2006</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2007</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2009</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2010</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2026</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2031</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2039</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2070</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2086</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2098</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2106</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2108</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2116</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2119</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2144</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2188</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2232</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4046</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">52.56</subfield><subfield code="j">Regenerative Energieformen</subfield><subfield code="j">alternative Energieformen</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">42</subfield></datafield></record></collection>
|
author |
Sayhan, Sinan |
spellingShingle |
Sayhan, Sinan ddc 660 bkl 52.56 misc Boron nitride nanocages misc Aluminum nitride nanocages misc Hyrdogen storage materials misc B misc Al misc The DFT methods Computational investigation and comparison of hydrogen storage properties of B |
authorStr |
Sayhan, Sinan |
ppnlink_with_tag_str_mv |
@@773@@(DE-627)301511357 |
format |
electronic Article |
dewey-ones |
660 - Chemical engineering 620 - Engineering & allied operations |
delete_txt_mv |
keep |
author_role |
aut aut |
collection |
elsevier |
remote_str |
true |
illustrated |
Not Illustrated |
issn |
1879-3487 |
topic_title |
660 620 DE-600 52.56 bkl Computational investigation and comparison of hydrogen storage properties of B Boron nitride nanocages Aluminum nitride nanocages Hyrdogen storage materials B Al The DFT methods |
topic |
ddc 660 bkl 52.56 misc Boron nitride nanocages misc Aluminum nitride nanocages misc Hyrdogen storage materials misc B misc Al misc The DFT methods |
topic_unstemmed |
ddc 660 bkl 52.56 misc Boron nitride nanocages misc Aluminum nitride nanocages misc Hyrdogen storage materials misc B misc Al misc The DFT methods |
topic_browse |
ddc 660 bkl 52.56 misc Boron nitride nanocages misc Aluminum nitride nanocages misc Hyrdogen storage materials misc B misc Al misc The DFT methods |
format_facet |
Elektronische Aufsätze Aufsätze Elektronische Ressource |
format_main_str_mv |
Text Zeitschrift/Artikel |
carriertype_str_mv |
cr |
hierarchy_parent_title |
International journal of hydrogen energy |
hierarchy_parent_id |
301511357 |
dewey-tens |
660 - Chemical engineering 620 - Engineering |
hierarchy_top_title |
International journal of hydrogen energy |
isfreeaccess_txt |
false |
familylinks_str_mv |
(DE-627)301511357 (DE-600)1484487-4 (DE-576)096806397 |
title |
Computational investigation and comparison of hydrogen storage properties of B |
ctrlnum |
(DE-627)ELV000752290 (ELSEVIER)S0360-3199(17)31449-0 |
title_full |
Computational investigation and comparison of hydrogen storage properties of B |
author_sort |
Sayhan, Sinan |
journal |
International journal of hydrogen energy |
journalStr |
International journal of hydrogen energy |
lang_code |
eng |
isOA_bool |
false |
dewey-hundreds |
600 - Technology |
recordtype |
marc |
publishDateSort |
2017 |
contenttype_str_mv |
zzz |
author_browse |
Sayhan, Sinan Kinal, Armağan |
container_volume |
42 |
class |
660 620 DE-600 52.56 bkl |
format_se |
Elektronische Aufsätze |
author-letter |
Sayhan, Sinan |
doi_str_mv |
10.1016/j.ijhydene.2017.04.069 |
dewey-full |
660 620 |
author2-role |
verfasserin |
title_sort |
computational investigation and comparison of hydrogen storage properties of b |
title_auth |
Computational investigation and comparison of hydrogen storage properties of B |
abstract |
In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24. |
abstractGer |
In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24. |
abstract_unstemmed |
In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24. |
collection_details |
GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2098 GBV_ILN_2106 GBV_ILN_2108 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 |
title_short |
Computational investigation and comparison of hydrogen storage properties of B |
remote_bool |
true |
author2 |
Kinal, Armağan |
author2Str |
Kinal, Armağan |
ppnlink |
301511357 |
mediatype_str_mv |
c |
isOA_txt |
false |
hochschulschrift_bool |
false |
doi_str |
10.1016/j.ijhydene.2017.04.069 |
up_date |
2024-07-06T19:03:21.450Z |
_version_ |
1803857534858035200 |
fullrecord_marcxml |
<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">ELV000752290</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230524141017.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">230427s2017 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1016/j.ijhydene.2017.04.069</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)ELV000752290</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(ELSEVIER)S0360-3199(17)31449-0</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rda</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">660</subfield><subfield code="a">620</subfield><subfield code="q">DE-600</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">52.56</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Sayhan, Sinan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Computational investigation and comparison of hydrogen storage properties of B</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2017</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">nicht spezifiziert</subfield><subfield code="b">zzz</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">In this study, hydrogen storage properties of the B24N24 and Al24N24 nanocages have been computationally investigated by the DFT method whose suitability was determined with a thorough methodological analysis. This analysis includes comparison of the performances of a number of DFT functionals against the CCSD(T) method for the determination of the best DFT method that is able to accurately model H2-BN and H2-AlN systems. The ɷB97X-D, B3LYP-D2, PBEPBE-D2, BHandH methods produced results close to that of the reference CCSD(T) method. Of all methods studied, ɷB97X-D, showing the best performance, is found to be the most appropriate DFT method for H2-B24N24 and Al24N24 systems including dispersive interactions between hydrogen and the host molecule. The ɷB97X-D calculations result in that H2 molecule make the tightest adsorptive bond with Al atom in Al24N24 having an adsorption energy of −0.116 eV, by forming much more stable complex than the H2-B24N24 one. This indicates that Al24N24 has better exohedral hydrogen storage properties. The calculations also revealed that H2 molecules cannot pass through hexagonal rings of B24N24 instead they chemisorb on the cage atoms by breaking BN bond while they can pass through hexagonal rings of Al24N24 without making any damage in the Al–N bond, leading the fact that the Al–N bond is stronger than the B–N bond. Moreover, endohedral addition of H2 molecules up to three can form thermodynamically stable nH2Al24N24 complexes while endohedral hydrogen addition to B24N24 destabilizes the complexes. Thus, the Al24N24 nanocage is not only structurally more stable than B24N24 nanocage, but also it can accommodate more hydrogen molecules, so it is better candidate for both endohedrally and exohedrally hydrogen storage compared to B24N24.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Boron nitride nanocages</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Aluminum nitride nanocages</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Hyrdogen storage materials</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">B</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Al</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">The DFT methods</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Kinal, Armağan</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">International journal of hydrogen energy</subfield><subfield code="d">New York, NY [u.a.] : Elsevier, 1976</subfield><subfield code="g">42</subfield><subfield code="h">Online-Ressource</subfield><subfield code="w">(DE-627)301511357</subfield><subfield code="w">(DE-600)1484487-4</subfield><subfield code="w">(DE-576)096806397</subfield><subfield code="x">1879-3487</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:42</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_U</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ELV</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SSG-OLC-PHA</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_20</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_22</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_23</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_24</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_31</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_32</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_40</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_60</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_62</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_63</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_65</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_69</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_70</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_73</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_74</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_90</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_95</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_100</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_105</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_110</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_150</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_151</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_187</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_224</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_370</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_602</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_702</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2001</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2003</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2004</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2006</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2007</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2008</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2009</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2010</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2011</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2014</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2015</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2020</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2021</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2025</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2026</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2027</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2031</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2034</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2038</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2039</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2044</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2048</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2049</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2050</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2055</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2056</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2059</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2061</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2064</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2065</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2068</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2070</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2086</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2088</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2098</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2106</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2108</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2111</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2113</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2116</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2118</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2119</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2122</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2129</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2143</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2144</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2147</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2148</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2152</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2153</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2188</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2190</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2232</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2336</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2470</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2507</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2522</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4035</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4037</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4046</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4112</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4125</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4126</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4242</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4251</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4305</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4313</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4322</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4323</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4324</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4325</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4326</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4333</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4334</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4335</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4338</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_4393</subfield></datafield><datafield tag="936" ind1="b" ind2="k"><subfield code="a">52.56</subfield><subfield code="j">Regenerative Energieformen</subfield><subfield code="j">alternative Energieformen</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">42</subfield></datafield></record></collection>
|
score |
7.399748 |