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论文类型：期刊论文

发表时间：2014-05-01

发表刊物：SOLID STATE IONICS

收录刊物：SCIE、EI、Scopus

卷号：258

页面范围：88-91

ISSN号：0167-2738

关键字：Li-ion battery; NiTiH hydride; Doping; Metal; DFT

摘要：Here we have investigated systematically the effects of various light-metals (Mg, Al) and transition-metals (V, Cr, Mn, Fe, Co, Cu, Zn) on the electrochemical properties of NiTiH hydrides as anodes for Li-ion battery applications. Based on the pristine NiTiH, a screening study in terms of the structure volume, average voltage and specific capacity has been performed to choose the most proper metal dopants. The most thermodynamically stable doping sites (Ni or Ti site) of various dopant metals have been determined respectively. It is finally summarized that in this study, the light metal Al or the transition metals Cr, Mn and Fe have the most comprehensive effects and are the most promising metal dopants for the pristine NiTiH hydride. This theoretical study is proposed to help understand the properties of the material and guide the design and development of more efficient metal-hydrides materials for Li-ion battery anode applications. (c) 2014 Elsevier B.V. All rights reserved.