Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7992569 | Journal of Alloys and Compounds | 2018 | 22 Pages |
Abstract
In this work, pure and Li-doped Mg2NiH4 hydrides are explored for potential Li-ion battery conversion anode materials applications from state-of-the-art Density functional theory. The most thermodynamically stable Li-doped Mg2NiH4 structure is determined, which possesses a smaller band gap than pure material and owns a theoretical specific capacity of 975.35â¯mAâ¯hâ¯gâ1 and an average voltage of 0.437â¯V (vs. Li+/Li0). The Li-doping also improves the diffusion behavior of Li-ion in electrode material especially at 300â¯K, which implies the promising rate capability of the device at room temperature when the anode material is doped utilizing Li element. The non-empirical values of diffusion coefficients of Li-ion in both pure and Li-doped Mg2NiH4 system are also quantitatively determined from ab initio molecular dynamics. After Li-doping, the diffusion coefficient of Li-ion in the electrode is evidently increased to 1.791â¯Ãâ¯10â9â¯m2â¯sâ1 from the pristine 1.431â¯Ãâ¯10â9â¯m2â¯sâ1 at 300â¯K and the Li-ion conductivity is also increased. This theoretical study is proposed to encourage the design and experimental modification of better light-metal based hydrides for Li-ion battery conversion anodes applications.
Related Topics
Physical Sciences and Engineering
Materials Science
Metals and Alloys
Authors
Guanzhong Jiang, Zhao Qian, Mohamed Bououdina, Rajeev Ahuja, Xiangfa Liu,