Transport properties of electron small polarons in a V₂O₅ cathode of Li-ion batteries: a computational study.

ABSTRACT: Employing the first-principles plane-wave approach, we explored the behavior of electron transport in the V₂O₅ cathode. Polaron migrations along different crystallographic directions in the presence and absence of Li⁺ ions were systematically examined using linear interpolation (LE) and nudged elastic band (NEB) methods. We find that the NEB calculations, based on structural optimizations of TS structures, generally exhibit lower hopping barriers than those obtained from the LE calculations. Both methods consistently predict that the [010] hopping, in the presence and absence of a nearby Li⁺ ion, is kinetically least favorable since the migration involves displacements of rigid 3-coordinated O atoms. Computations based on the LE method reveal ani

SUBMITTER: Watthaisong P 

PROVIDER: S-EPMC9065376 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature