期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 38, 期 35, 页码 15254-15263出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2013.09.132
关键词
Ab-initio calculations; Hydrogen storage; Hydrogen desorption; Interfaces
资金
- ENEA
- Italian National Agency for New Technologies, Energy and Sustainable Economic Development
- National and European Research Programs
- project HYDROSTORE
- Italian Industria Program
- Action MP1103 Nanostructured materials for solid state hydrogen storage
Hydrogen desorption from hydride matrix is still an open field of research. Extensive, density functional theory based, ab-initio molecular dynamics simulations of MgH2-Mg interface catches the atomic level structural mechanism leading to hydrogen desorption. The numerical model estimates the desorption temperature for an interface with Fe catalyst in excellent agreement with experimental results. Formation energies and the analysis of the structural data reveal the role played by the catalysts to lower the desorption temperature. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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