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Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for 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
Condensed Matter Theory Group, Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, SE-75237 Uppsala, Sweden
*
Author to whom correspondence should be addressed.
Crystals 2019, 9(5), 254; https://doi.org/10.3390/cryst9050254
Received: 16 April 2019 / Revised: 4 May 2019 / Accepted: 15 May 2019 / Published: 17 May 2019
(This article belongs to the Special Issue Ab Initio Study of the Energy Storage Crystalline Materials)
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Abstract

In this work, we have compared the potential applications of nine different elements doped Mg2NiH4 as conversion-type electrode materials in Li-ion batteries by means of state-of-the-art Density functional theory calculations. The electrochemical properties, such as specific capacity, volume change and average voltage, as well as the atomic and electronic structures of different doped systems have been investigated. The Na doping can improve the electrochemical capacity of the pristine material. Si and Ti doping can reduce the band gap and benefit the electronic conductivity of electrode materials. All of the nine doping elements can help to reduce the average voltage of negative electrodes and lead to reasonable volume changes. According to the computational screening, the Na, Si and Ti doping elements are thought to be promising to enhance the comprehensive properties of pure material. This theoretical study is proposed to encourage and expedite the development of metal-hydrides based lithium-storage materials. View Full-Text
Keywords: conversion electrode materials; doping; metal hydrides; lithium storage; first-principles conversion electrode materials; doping; metal hydrides; lithium storage; first-principles
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Qian, Z.; Jiang, G.; Ren, Y.; Nie, X.; Ahuja, R. Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage. Crystals 2019, 9, 254.

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