First-principles calculations of an asymmetric MoO₂/graphene nanocomposite as the anode material for lithium-ion batteries.

ABSTRACT: Previous work on the synthesis and preparation of MoO₂/graphene nanocomposites (MoO₂/G) indicates that MoO₂/G is a good anode material for lithium-ion batteries (LIBS). In this work, we used larger super-cells than those used previously to theoretically construct an asymmetric MoO₂/G nanocomposite with smaller lattice mismatch. We then calculated the structural, electronic and Li atom diffusion properties of MoO₂/G using first-principles calculations based on density functional theory. The results show that asymmetric MoO₂/G has metallic properties, good stability and a low Li atom diffusion barrier because of the charge transfer induced by van der Waals interactions. The Li diffusion barriers in the interlayer of MoO_2<

SUBMITTER: Zhang Q 

PROVIDER: S-EPMC9058282 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature