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Open AccessArticle

Ab Initio Screening of Doped Mg(AlH4)2 Systems for Conversion-Type Lithium Storage

1
Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials (Ministry of Education), Shandong University & Shenzhen Institute of Shandong University, Shenzhen 518057, China
2
Shandong Management University, Jinan 250100, China
3
Condensed Matter Theory Group, Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, SE-75237 Uppsala, Sweden
*
Author to whom correspondence should be addressed.
Materials 2019, 12(16), 2599; https://doi.org/10.3390/ma12162599
Received: 8 July 2019 / Revised: 11 August 2019 / Accepted: 13 August 2019 / Published: 15 August 2019
(This article belongs to the Special Issue Solid State Materials for Energy Applications)
In this work, we have explored the potential applications of pure and various doped Mg(AlH4)2 as Li-ion battery conversion electrode materials using density functional theory (DFT) calculations. Through the comparisons of the electrochemical specific capacity, the volume change, the average voltage, and the electronic bandgap, the Li-doped material is found to have a smaller bandgap and lower average voltage than the pure system. The theoretical specific capacity of the Li-doped material is 2547.64 mAhg−1 with a volume change of 3.76% involving the electrode conversion reaction. The underlying reason for property improvement has been analyzed by calculating the electronic structures. The strong hybridization between Lis-state with H s-state influences the performance of the doped material. This theoretical research is proposed to help the design and modification of better light-metal hydride materials for Li-ion battery conversion electrode applications. View Full-Text
Keywords: conversion electrode; doping design; lithium storage; light metal hydrides; density functional theory; electronic structures conversion electrode; doping design; lithium storage; light metal hydrides; density functional theory; electronic structures
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Qian, Z.; Zhang, H.; Jiang, G.; Bai, Y.; Ren, Y.; Du, W.; Ahuja, R. Ab Initio Screening of Doped Mg(AlH4)2 Systems for Conversion-Type Lithium Storage. Materials 2019, 12, 2599.

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