Tuning the Electronic, Ion Transport, and Stability Properties of Li-rich Manganese-based Oxide Materials with Oxide Perovskite Coatings: A First-Principles Computational Study.

ABSTRACT: Lithium-rich manganese-based oxides (LRMO) are regarded as promising cathode materials for powering electric applications due to their high capacity (250 mAh g^-1) and energy density (∼900 Wh kg^-1). However, poor cycle stability and capacity fading have impeded the commercialization of this family of materials as battery components. Surface modification based on coating has proven successful in mitigating some of these problems, but a microscopic understanding of how such improvements are attained is still lacking, thus impeding systematic and rational design of LRMO-based cathodes. In this work, first-principles density functional theory (DFT) calculations are carried out to fill out such a knowledge gap and to propose a promising LRMO-coating material. It is found th

SUBMITTER: Zhou Z 

PROVIDER: S-EPMC9389528 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature