Aluminium and magnesium insertion in sulfur-based spinels: a first-principles study. Issue 8 (13th February 2017)

• Record Type: Journal Article
• Authors: Kulish, Vadym V.; Koch, Daniel; Manzhos, Sergei
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 8(2017)
• Page Start: 6076
• Page End: 6081
• Publication Date: 2017-02-13
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp08284j
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : NiS2 spinel demonstrates high Al/Mg insertion voltages and low Al/Mg diffusion barriers, and is a very promising cathode material. Abstract : We computationally screen several sulfur-based materials with a spinel crystal structure as potential Al and Mg insertion hosts for Al- and Mg-ion batteries. We evaluate the effect of transition-metal substitution (TM = Ti, Cr, Mn, Fe, Co, Ni) on the key properties determining electrode performance. We systematically calculate the thermodynamic stability, average voltage, binding energy, volume expansion, and Al/Mg diffusion for all compounds. The results suggest that the Ni-based spinel shows a relatively high Al and Mg insertion voltage and low diffusion barriers, and thus is a promising candidate cathode material for Al- and Mg-ion batteries.