Yuan, P-F;
Wang, F;
Sun, Q;
Jia, Y;
Guo, ZX;
(2013)
Dehydrogenation mechanisms of Ca(NH2BH3)2: The less the charge transfer, the lower the barrier.
International Journal of Hydrogen Energy
, 38
(26)
11313 - 11320.
10.1016/j.ijhydene.2013.06.106.
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Abstract
Our first-principles study of Ca(NHBH) reveals that the gas phase energy barrier for the first H release is 1.90 eV via a Caâ"̄H transition state and 1.71 eV via an N-Hâ"̄B transition state for the second H release. In the dimer, the barrier for H release from the bridging [NH BH] 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 [NH BH] 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.
| Type: | Article |
|---|---|
| Title: | Dehydrogenation mechanisms of Ca(NH2BH3)2: The less the charge transfer, the lower the barrier |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.ijhydene.2013.06.106 |
| Publisher version: | http://dx.doi.org/10.1016/j.ijhydene.2013.06.106 |
| Language: | English |
| Additional information: | © 2013, The Authors. Published by Elsevier Ltd. All rights reserved. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. |
| Keywords: | Complex hydride, Reaction mechanism, First-principles calculation |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1406081 |
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