title: Lithium-ion diffusion mechanisms in the battery anode material Li(1+x)V(1-x)O₂.
abstract: Layered Li(1+x)V(1-x)O2 has attracted recent interest as a potential low voltage and high energy density anode material for lithium-ion batteries. A greater understanding of the lithium-ion transport mechanisms is important in optimising such oxide anodes. Here, stoichiometric LiVO2 and Li-rich Li1.07V0.93O2 are investigated using atomistic modelling techniques. Lithium-ion migration is not found in LiVO2, which has also previously shown to be resistant to lithium intercalation. Molecular dynamics simulations of lithiated non-stoichiometric Li(1.07+y)V0.93O2 suggest cooperative interstitial Li(+) diffusion with favourable migration barriers and diffusion coefficients (D(Li)), which are facilitated by the presence of lithium in the transition metal layers; such transport behaviour is important for high rate performance as a battery anode.
authors.affiliation: Department of Chemistry, University of Bath, Bath BA2 7AY, UK. m.s.islam@bath.ac.uk.
authors.forename: Pooja M
authors.initials: PM
authors.lastname: Panchmatia
authors.forename: A Robert
authors.initials: AR
authors.lastname: Armstrong
authors.forename: Peter G
authors.initials: PG
authors.lastname: Bruce
authors.forename: M Saiful
authors.initials: MS
authors.lastname: Islam