A DFT study of lithium battery materials: application to the β-VOXO4 systems (X=P, As, S)

摘要: Abstract VO X O 4 systems have been considered as potential lithium battery electrodes. They mainly present two distinct structural types: the tetragonal “ α ” type with a two-dimensional framework, and three-dimensional orthorhombic β ”. DFT calculations were performed on this latter system for several -Li x compounds ( =0, 1; =P, As, S). allowed to propose models VOAsO LiVOSO , not fully crystallographically well described yet. Based an experimental model of two-phase processes, these led also good simulation electrochemical values. A density states analysis put in evidence “inductive effect” role played by ) n − groups inside host frameworks potentials.