Quantum chemical calculations of lithium-ion battery electrolyte and interphase species.

ABSTRACT: Lithium-ion batteries (LIBs) represent the state of the art in high-density energy storage. To further advance LIB technology, a fundamental understanding of the underlying chemical processes is required. In particular, the decomposition of electrolyte species and associated formation of the solid electrolyte interphase (SEI) is critical for LIB performance. However, SEI formation is poorly understood, in part due to insufficient exploration of the vast reactive space. The Lithium-Ion Battery Electrolyte (LIBE) dataset reported here aims to provide accurate first-principles data to improve the understanding of SEI species and associated reactions. The dataset was generated by fragmenting a set of principal molecules, including solvents, salts, and SEI products, and then selectively recombi

SUBMITTER: Spotte-Smith EWC 

PROVIDER: S-EPMC8342431 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature