Reversible $ H_{2} $ Storage Capacity of Ni Functionalized Carbyne ($ C_{10} $) Complex
Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorpt...
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Kosar, Naveen [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2022 |
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© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| Übergeordnetes Werk: |
Enthalten in: Journal of inorganic and organometallic polymers and materials - Dordrecht [u.a.] : Springer Science + Business Media B.V., 1991, 33(2022), 2 vom: 26. Dez., Seite 515-528 |
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| Übergeordnetes Werk: |
volume:33 ; year:2022 ; number:2 ; day:26 ; month:12 ; pages:515-528 |
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| DOI / URN: |
10.1007/s10904-022-02516-5 |
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| 520 | |a Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. The $ nH_{2} $-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/$ H_{2} $ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of $ H_{2} $, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne $ C_{10} $ complex for the storage of hydrogen and applications in fuel cells. | ||
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10.1007/s10904-022-02516-5 doi (DE-627)SPR04949032X (SPR)s10904-022-02516-5-e DE-627 ger DE-627 rakwb eng Kosar, Naveen verfasserin aut Reversible $ H_{2} $ Storage Capacity of Ni Functionalized Carbyne ($ C_{10} $) Complex 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. The $ nH_{2} $-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/$ H_{2} $ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of $ H_{2} $, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne $ C_{10} $ complex for the storage of hydrogen and applications in fuel cells. C10 carbyne (dpeaa)DE-He213 Hydrogen storage (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 CCSD(T) (dpeaa)DE-He213 Bibi, Maryium aut Ullah, Faizan aut Gilani, Mazhar Amjad aut Akhter, Mohammed Salim aut Ayub, Khurshid aut Mahmood, Tariq aut Enthalten in Journal of inorganic and organometallic polymers and materials Dordrecht [u.a.] : Springer Science + Business Media B.V., 1991 33(2022), 2 vom: 26. Dez., Seite 515-528 (DE-627)320575101 (DE-600)2016951-6 1574-1451 nnns volume:33 year:2022 number:2 day:26 month:12 pages:515-528 https://dx.doi.org/10.1007/s10904-022-02516-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 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_2446 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 33 2022 2 26 12 515-528 |
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10.1007/s10904-022-02516-5 doi (DE-627)SPR04949032X (SPR)s10904-022-02516-5-e DE-627 ger DE-627 rakwb eng Kosar, Naveen verfasserin aut Reversible $ H_{2} $ Storage Capacity of Ni Functionalized Carbyne ($ C_{10} $) Complex 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. The $ nH_{2} $-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/$ H_{2} $ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of $ H_{2} $, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne $ C_{10} $ complex for the storage of hydrogen and applications in fuel cells. C10 carbyne (dpeaa)DE-He213 Hydrogen storage (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 CCSD(T) (dpeaa)DE-He213 Bibi, Maryium aut Ullah, Faizan aut Gilani, Mazhar Amjad aut Akhter, Mohammed Salim aut Ayub, Khurshid aut Mahmood, Tariq aut Enthalten in Journal of inorganic and organometallic polymers and materials Dordrecht [u.a.] : Springer Science + Business Media B.V., 1991 33(2022), 2 vom: 26. Dez., Seite 515-528 (DE-627)320575101 (DE-600)2016951-6 1574-1451 nnns volume:33 year:2022 number:2 day:26 month:12 pages:515-528 https://dx.doi.org/10.1007/s10904-022-02516-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 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_2446 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 33 2022 2 26 12 515-528 |
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10.1007/s10904-022-02516-5 doi (DE-627)SPR04949032X (SPR)s10904-022-02516-5-e DE-627 ger DE-627 rakwb eng Kosar, Naveen verfasserin aut Reversible $ H_{2} $ Storage Capacity of Ni Functionalized Carbyne ($ C_{10} $) Complex 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. The $ nH_{2} $-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/$ H_{2} $ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of $ H_{2} $, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne $ C_{10} $ complex for the storage of hydrogen and applications in fuel cells. C10 carbyne (dpeaa)DE-He213 Hydrogen storage (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 CCSD(T) (dpeaa)DE-He213 Bibi, Maryium aut Ullah, Faizan aut Gilani, Mazhar Amjad aut Akhter, Mohammed Salim aut Ayub, Khurshid aut Mahmood, Tariq aut Enthalten in Journal of inorganic and organometallic polymers and materials Dordrecht [u.a.] : Springer Science + Business Media B.V., 1991 33(2022), 2 vom: 26. Dez., Seite 515-528 (DE-627)320575101 (DE-600)2016951-6 1574-1451 nnns volume:33 year:2022 number:2 day:26 month:12 pages:515-528 https://dx.doi.org/10.1007/s10904-022-02516-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 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_2446 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 33 2022 2 26 12 515-528 |
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10.1007/s10904-022-02516-5 doi (DE-627)SPR04949032X (SPR)s10904-022-02516-5-e DE-627 ger DE-627 rakwb eng Kosar, Naveen verfasserin aut Reversible $ H_{2} $ Storage Capacity of Ni Functionalized Carbyne ($ C_{10} $) Complex 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. The $ nH_{2} $-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/$ H_{2} $ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of $ H_{2} $, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne $ C_{10} $ complex for the storage of hydrogen and applications in fuel cells. C10 carbyne (dpeaa)DE-He213 Hydrogen storage (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 CCSD(T) (dpeaa)DE-He213 Bibi, Maryium aut Ullah, Faizan aut Gilani, Mazhar Amjad aut Akhter, Mohammed Salim aut Ayub, Khurshid aut Mahmood, Tariq aut Enthalten in Journal of inorganic and organometallic polymers and materials Dordrecht [u.a.] : Springer Science + Business Media B.V., 1991 33(2022), 2 vom: 26. Dez., Seite 515-528 (DE-627)320575101 (DE-600)2016951-6 1574-1451 nnns volume:33 year:2022 number:2 day:26 month:12 pages:515-528 https://dx.doi.org/10.1007/s10904-022-02516-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 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_2446 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 33 2022 2 26 12 515-528 |
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10.1007/s10904-022-02516-5 doi (DE-627)SPR04949032X (SPR)s10904-022-02516-5-e DE-627 ger DE-627 rakwb eng Kosar, Naveen verfasserin aut Reversible $ H_{2} $ Storage Capacity of Ni Functionalized Carbyne ($ C_{10} $) Complex 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. The $ nH_{2} $-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/$ H_{2} $ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of $ H_{2} $, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne $ C_{10} $ complex for the storage of hydrogen and applications in fuel cells. C10 carbyne (dpeaa)DE-He213 Hydrogen storage (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 CCSD(T) (dpeaa)DE-He213 Bibi, Maryium aut Ullah, Faizan aut Gilani, Mazhar Amjad aut Akhter, Mohammed Salim aut Ayub, Khurshid aut Mahmood, Tariq aut Enthalten in Journal of inorganic and organometallic polymers and materials Dordrecht [u.a.] : Springer Science + Business Media B.V., 1991 33(2022), 2 vom: 26. Dez., Seite 515-528 (DE-627)320575101 (DE-600)2016951-6 1574-1451 nnns volume:33 year:2022 number:2 day:26 month:12 pages:515-528 https://dx.doi.org/10.1007/s10904-022-02516-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 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_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 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_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 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_2446 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 33 2022 2 26 12 515-528 |
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. 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Kosar, Naveen |
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Reversible $ H_{2} $ Storage Capacity of Ni Functionalized Carbyne ($ C_{10} $) Complex C10 carbyne (dpeaa)DE-He213 Hydrogen storage (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 CCSD(T) (dpeaa)DE-He213 |
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reversible $ h_{2} $ storage capacity of ni functionalized carbyne ($ c_{10} $) complex |
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Reversible $ H_{2} $ Storage Capacity of Ni Functionalized Carbyne ($ C_{10} $) Complex |
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Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. The $ nH_{2} $-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/$ H_{2} $ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of $ H_{2} $, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne $ C_{10} $ complex for the storage of hydrogen and applications in fuel cells. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. The $ nH_{2} $-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/$ H_{2} $ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of $ H_{2} $, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne $ C_{10} $ complex for the storage of hydrogen and applications in fuel cells. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
| abstract_unstemmed |
Abstract In this study, we explored the reversible hydrogen storage capacity of Ni functionalized $ C_{10} $ carbyne complex through density functional theory (DFT) and molecular dynamic (MD) calculations. ωB97X-D3/def2-TZVP and DLPNO-CCSD(T)/def2-TZVPP methods are used for the estimation of adsorption energies. $ NiC_{10} $ complex is observed to be more sensitive toward hydrogen adsorption compared to isolated $ C_{10} $ carbyne. The $ nH_{2} $-NiC10 complexes are stable when n ≤ 5, and adsorption energies are in the range of − 0.89 to − 0.22 eV/$ H_{2} $ molecule while the hydrogen storage capacity is about 1.11 to 5.33 wt% for hydrogen molecule. For desorption of $ H_{2} $, molecular dynamic calculations are performed at ωB97X-D3 with def2-TZVP O using RCA ABMD package in which the complexes showed stability to desorption up to 2000 steps. This study illustrates the potential of nickel-doped carbyne $ C_{10} $ complex for the storage of hydrogen and applications in fuel cells. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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Reversible $ H_{2} $ Storage Capacity of Ni Functionalized Carbyne ($ C_{10} $) Complex |
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https://dx.doi.org/10.1007/s10904-022-02516-5 |
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Bibi, Maryium Ullah, Faizan Gilani, Mazhar Amjad Akhter, Mohammed Salim Ayub, Khurshid Mahmood, Tariq |
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Bibi, Maryium Ullah, Faizan Gilani, Mazhar Amjad Akhter, Mohammed Salim Ayub, Khurshid Mahmood, Tariq |
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2024-07-04T01:01:49.252Z |
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| score |
7.400386 |