Article ; Online: The mechanism of controllable dehydrogenation: CPMD study of M(BH4)x(NH3)y (M = Li, Mg) decomposition.
Physical chemistry chemical physics : PCCP
2016 Volume 18, Issue 10, Page(s) 7015–7018
Abstract: Amine metallic borohydrides were synthesized as a new series of hydrogen-storage materials. Their dehydrogenation can be controlled if appropriate metal centres are chosen. A typical example is LiBH4NH3 (ALB) and Mg(BH4)2(NH3)2 (AMgB) adopt the same ... ...
Abstract | Amine metallic borohydrides were synthesized as a new series of hydrogen-storage materials. Their dehydrogenation can be controlled if appropriate metal centres are chosen. A typical example is LiBH4NH3 (ALB) and Mg(BH4)2(NH3)2 (AMgB) adopt the same symmetries but show totally different appearances when decomposed. Both ALB and AMgB are relatively new compounds designed as candidates for solid-state hydrogen storage. In this study, we have applied a Car-Parrinello molecular dynamic (CPMD) method to simulate the overall processes of their decomposition to figure out the mechanisms behind the difference in post-decomposition appearances. The polarization of Mg(2+) is almost two times larger than that of Li(+), making the Mg(2+) bond with nitrogen and boron stronger compared to that of Li(+), which improves the appearance of dehydrogenation of AMgB over that of ALB. |
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Language | English |
Publishing date | 2016-03-14 |
Publishing country | England |
Document type | Journal Article ; Research Support, Non-U.S. Gov't |
ZDB-ID | 1476244-4 |
ISSN | 1463-9084 ; 1463-9076 |
ISSN (online) | 1463-9084 |
ISSN | 1463-9076 |
DOI | 10.1039/c5cp06808h |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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