Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 38, Issue 26, Pages 11313-11320Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2013.06.106
Keywords
Complex hydride; Reaction mechanism; First-principles calculation
Categories
Funding
- 973 Project [2012CB921300]
- NSF of China [11274280]
- Program for Innovative Research Team of Science and Technology of Henan Province [2012IRTSTHN003]
- UK EPSRC through the SUPERGEN Initiative [EP/E040071/1, EP/E046193/1, EP/K002252/1]
- Engineering and Physical Sciences Research Council [EP/K002252/1, EP/E046193/1] Funding Source: researchfish
- EPSRC [EP/K002252/1, EP/E046193/1] Funding Source: UKRI
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Our first-principles study of Ca(NH2BH3)(2) reveals that the gas phase energy barrier for the first H-2 release is 1.90 eV via a Ca center dot center dot center dot H transition state and 1.71 eV via an NIH center dot center dot center dot B transition state for the second H-2 release. In the dimer, the barrier for H-2 release from the bridging [NH2BH3](-) species is 1.60 eV via an N-H center dot center dot center dot B transition state, and 0.94 eV via an N-H center dot center dot center dot 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 (C) 2013, The Authors. Published by Elsevier Ltd. All rights reserved.
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