期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 46, 期 43, 页码 22591-22598出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2021.04.070
关键词
Phase stability; Lightweight hydride; Complex hydride; Diffusion kinetics; Hydrogen release
资金
- Huachiew Chalermprakiet University
- National Research Council of Thailand [NRCT-RGNS 63]
- Second Century Fund (C2F)
- Grant for Research, Chulalongkorn University
- Center of Excellence in Materials Science and Technology, Chiang Mai University
The study presents the structural stability and hydrogen storage mechanism of new lightweight complex hydrides Li2BeMgH6, LiNaMg2H6, and LiNaBeMgH6, showing enhancement of internal mechanism and remarkable improvement in hydrogen storage compared to LiMgH3-based system, particularly in the R3 phase.
We present structural stability of new lightweight complex hydrides: Li2BeMgH6, LiNaMg2H6, and LiNaBeMgH6, which correlated to the LiMgH3 (R3c) phase. Lattice dynamic stability, mechanical stability, electronic structure, and hydrogen vacancy mechanism are investigated using ab initio calculation. Remarkably, calculation results show the enhancement of the internal mechanism for hydrogen storage in the lightweight complex hydrides. The stable phase (R3) of the new complex hydrides exhibits high gravimetric density and low heat capacity. The Li2BeMgH6 in the R3 phase systematically indicates the remarkable improvement of the hydrogen storage mechanism compared with the LiMgH3-based system. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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