Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials.

ABSTRACT: In this work, the Li-ion insertion mechanism in organic electrode materials is investigated through the lens of atomic-scale models based on first-principles theory. Starting with a structural analysis, the interplay of density functional theory with evolutionary and potential-mapping algorithms is used to resolve the crystal structure of the different (de)lithiated phases. These methods elucidate different lithiation reaction pathways and help to explore the formation of metastable phases and predict one- or multi-electron reactions, which are still poorly understood for organic intercalation electrodes. The cathode material dilithium 2,5-oxyterephthalate (operating at 2.6 V vs. Li/Li+) is investigated in depth as a case study, owing to its rich redox chemistry. When compared with recent

SUBMITTER: Carvalho RP 

PROVIDER: S-EPMC9321076 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature