کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7992569 | 1516148 | 2018 | 22 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Exploring pristine and Li-doped Mg2NiH4 compounds with potential lithium-storage properties: Ab initio insight
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 746, 25 May 2018, Pages 140-146
Journal: Journal of Alloys and Compounds - Volume 746, 25 May 2018, Pages 140-146
نویسندگان
Guanzhong Jiang, Zhao Qian, Mohamed Bououdina, Rajeev Ahuja, Xiangfa Liu,