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Article: Dehydrogenation mechanisms of Ca(NH2 BH3 )2 : The less the charge transfer, the lower the barrier
| Title | Dehydrogenation mechanisms of Ca(NH<inf>2</inf>BH<inf>3</inf>)<inf>2</inf>: The less the charge transfer, the lower the barrier |
|---|---|
| Authors | |
| Keywords | Reaction mechanism Complex hydride First-principles calculation |
| Issue Date | 2013 |
| Citation | International Journal of Hydrogen Energy, 2013, v. 38, n. 26, p. 11313-11320 How to Cite? |
| Abstract | Our first-principles study of Ca(NH2BH3)2reveals that the gas phase energy barrier for the first H2release is 1.90 eV via a Caâ"̄H transition state and 1.71 eV via an N-Hâ"̄B transition state for the second H2release. In the dimer, the barrier for H2release from the bridging [NH2BH3]-species is 1.60 eV via an N-Hâ"̄B transition state, and 0.94 eV via an N-Hâ"̄B transition state for the non-bridging [NH2BH3]-species. Analysis of the atomic charge distribution shows that the mechanism of dehydrogenation is determined by the charge transfer between the transition state and the initial state: the less the charge transfer, the lower the barrier to dehydrogenation.Copyright © 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. |
| Persistent Identifier | http://hdl.handle.net/10722/263068 |
| ISSN | 2023 Impact Factor: 8.1 2023 SCImago Journal Rankings: 1.513 |
| ISI Accession Number ID |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Yuan, Peng Fei | - |
| dc.contributor.author | Wang, Fei | - |
| dc.contributor.author | Sun, Qiang | - |
| dc.contributor.author | Jia, Yu | - |
| dc.contributor.author | Guo, Z. X. | - |
| dc.date.accessioned | 2018-10-08T09:29:14Z | - |
| dc.date.available | 2018-10-08T09:29:14Z | - |
| dc.date.issued | 2013 | - |
| dc.identifier.citation | International Journal of Hydrogen Energy, 2013, v. 38, n. 26, p. 11313-11320 | - |
| dc.identifier.issn | 0360-3199 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/263068 | - |
| dc.description.abstract | Our first-principles study of Ca(NH2BH3)2reveals that the gas phase energy barrier for the first H2release is 1.90 eV via a Caâ"̄H transition state and 1.71 eV via an N-Hâ"̄B transition state for the second H2release. In the dimer, the barrier for H2release from the bridging [NH2BH3]-species is 1.60 eV via an N-Hâ"̄B transition state, and 0.94 eV via an N-Hâ"̄B transition state for the non-bridging [NH2BH3]-species. Analysis of the atomic charge distribution shows that the mechanism of dehydrogenation is determined by the charge transfer between the transition state and the initial state: the less the charge transfer, the lower the barrier to dehydrogenation.Copyright © 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved. | - |
| dc.language | eng | - |
| dc.relation.ispartof | International Journal of Hydrogen Energy | - |
| dc.rights | This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. | - |
| dc.subject | Reaction mechanism | - |
| dc.subject | Complex hydride | - |
| dc.subject | First-principles calculation | - |
| dc.title | Dehydrogenation mechanisms of Ca(NH<inf>2</inf>BH<inf>3</inf>)<inf>2</inf>: The less the charge transfer, the lower the barrier | - |
| dc.type | Article | - |
| dc.description.nature | published_or_final_version | - |
| dc.identifier.doi | 10.1016/j.ijhydene.2013.06.106 | - |
| dc.identifier.scopus | eid_2-s2.0-84882456828 | - |
| dc.identifier.volume | 38 | - |
| dc.identifier.issue | 26 | - |
| dc.identifier.spage | 11313 | - |
| dc.identifier.epage | 11320 | - |
| dc.identifier.isi | WOS:000324014600013 | - |
| dc.identifier.issnl | 0360-3199 | - |