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- Title
Ab Initio Screening of Doped Mg(AlH4)2 Systems for Conversion-Type Lithium Storage.
- Authors
Qian, Zhao; Zhang, Hongni; Jiang, Guanzhong; Bai, Yanwen; Ren, Yingying; Du, Wenzheng; Ahuja, Rajeev
- Abstract
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.
- Subjects
DENSITY functional theory; LITHIUM-ion batteries; MAGNESIUM hydride; LIGHT metals; ELECTRODE reactions; ELECTRONIC structure; CONVERSION disorder
- Publication
Materials (1996-1944), 2019, Vol 12, Issue 16, p2599
- ISSN
1996-1944
- Publication type
Article
- DOI
10.3390/ma12162599