Theoretical study of Li intercalation in TiO2(B) surfaces
Applied Surface Science(2020)
摘要
•There is a slightly higher stability of Li in the surfaces than in the bulk.•The intercalation of Li generates a small spin polarization.•A charge transfer occurs from Li to the nearest Ti and O atoms.•Li atoms prefer to diffuse throughout the widest channels present in the surfaces.•The (001) surface presents lower activation energy than the (100) surface.
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关键词
TiO2(B),Surfaces,DFT,NEB,Lithium
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