A DFT study of lithium battery materials: application to the β-VOXO4 systems (X=P, As, S) |
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Authors: | Maxence Launay Pascal Gressier Guy Ouvrard |
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Institution: | Laboratoire de Chimie des Solides, Institut des Matériaux Jean Rouxel, UMR 6502 CNRS-Université de Nantes, 2 rue de la Houssinière, BP 32229, 44322 Nantes Cedex 3, France |
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Abstract: | VOXO4 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 the three-dimensional orthorhombic “β”. DFT calculations were performed on this latter system for several β-LixVOXO4 compounds (x=0, 1; X=P, As, S). They allowed to propose structural models for VOAsO4 and LiVOSO4, not fully crystallographically well described yet. Based on an experimental model of two-phase processes, these calculations led also to a good simulation of electrochemical potential values. A density of states analysis put in evidence the “inductive effect” and the role played by (XO4)n− groups inside the host frameworks on these potentials. |
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Keywords: | β-VOXO4 Lithium battery Structure optimizations Potential calculations Inductive effect |
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