Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials Zhao Qian a,b,c, ⁎, Xue Jiang a,d, ⁎⁎, Abir De Sarkar a,e , Tuhina Adit Maark f , Mrinalini D. Deshpande g , Mohamed Bououdina h,i , Börje Johansson a,b , Rajeev Ahuja a,b a Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, Sweden b Condensed Matter Theory Group, Department of Physics and Astronomy, Ångström Laboratory, Uppsala University, SE-751 20 Uppsala, Sweden c Key Laboratory for Liquid–Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, 250061 Jinan, China d Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, 116024 Dalian, China e Department of Physics, Central University of Rajasthan, NH-8, Bandarsindri, Rajasthan 305801, India f School of Engineering, Brown University, 02912 Providence, RI, USA g Department of Physics, H. P. T. Arts & R. Y. K. Science College, Nashik, Maharashtra, India h Nanotechnology Centre, University of Bahrain, PO Box 32037, Bahrain i Departmenet of Physics, College of Science, University of Bahrain, PO Box 32037, Bahrain abstract article info Article history: Received 27 June 2013 Received in revised form 6 February 2014 Accepted 7 February 2014 Available online 26 February 2014 Keywords: Li-ion battery NiTiH hydride Doping Metal DFT 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 dop- ing 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. © 2014 Elsevier B.V. All rights reserved. 1. Introduction Traditional fossil-fuels based energy supply and related issues are becoming hot topics in recent years with the development of society and the progress in technical utilization of renewable energies. Among them, one of the trends is the transformation of traditional fuels econo- my to wider usage of electricity, which can be generated from many re- newable energy resources such as wind, solar, and bio-mass. Thus, the electrical energy storage is also becoming a more and more important issue, especially when the utilization of electricity is moving from small-sized mobile devices or consumer electronics of information tech- nology to large-scale electric vehicles and industrial systems [1–3]. Li-ion battery technology is one promising solution to tackle the above energy storage problems, although the technology has still facing many challenges in meeting technical standards and being cost- effective [4–8]. Different from many conventional studies, Y. Oumellal et al. have reported a new pathway to use metal hydrides as conversion electrodes which have high capacities for Li-ion rechargeable batteries applications [9,10]. Metal hydrides such as MgH 2 and TiH 2 have been experimentally considered in those studies and have shown good performance for anode materials applications. In this work, another hydride NiTiH has been investigated. The study has been proposed to explore the novel application of this hydride in Li-ion batteries and meanwhile make use of the relative maturity of the hydride for industrial applications. From first-principles theory, the effects of various light-metal (Mg, Al) and transition-metal (V, Cr, Mn, Fe, Co, Cu, Zn) dopants on the properties of pristine NiTiH hydride have been screened for Li-ion battery anode materials applications. Based on these new doped hydrides, the systematic studies in terms Solid State Ionics 258 (2014) 88–91 ⁎ Correspondence to: Z. Qian, Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, 250061 Jinan, China. ⁎⁎ Correspondence to: X. Jiang, Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, 116024 Dalian, China. E-mail addresses: zhaoqian3438@gmail.com (Z. Qian), jxsai007@hotmail.com (X. Jiang). http://dx.doi.org/10.1016/j.ssi.2014.02.007 0167-2738/© 2014 Elsevier B.V. All rights reserved. Contents lists available at ScienceDirect Solid State Ionics journal homepage: www.elsevier.com/locate/ssi