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

Gespeichert in:

Autor*in:	Sayhan, Sinan [verfasserIn] Kinal, Armağan [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2017

Schlagwörter:	Boron nitride nanocages Aluminum nitride nanocages Hyrdogen storage materials B Al The DFT methods

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

Internformat


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

Indexfelder

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

Nicht das Richtige dabei?

Schreiben Sie uns!

Computational investigation and comparison of hydrogen storage properties of B

Nicht das Richtige dabei?

Zugang & Verfügbarkeit

Vorhandene Bände

Nicht das Richtige dabei?