Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials

•Effects of dopants on NiTiH as Li-ion battery anode materials are investigated.•The most thermodynamically stable doping sites of various dopants are determined.•Al, Fe, Mn and Cr are the most promising metal dopants.

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.