title: Aluminium and magnesium insertion in sulfur-based spinels: a first-principles study.
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.
authors.affiliation: Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576, Singapore. mpemanzh@nus.edu.sg.
authors.forename: Vadym V
authors.identifier: http://orcid.org/0000-0002-7119-3132
authors.initials: VV
authors.lastname: Kulish
authors.affiliation: Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576, Singapore. mpemanzh@nus.edu.sg.
authors.forename: Daniel
authors.initials: D
authors.lastname: Koch
authors.affiliation: Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, 117576, Singapore. mpemanzh@nus.edu.sg.
authors.forename: Sergei
authors.initials: S
authors.lastname: Manzhos