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

Spotte-Smith, Evan Walter Clark; Blau, Samuel M.; Xie, Xiaowei; Patel, Hetal D.; Wen, Mingjian; Wood, Brandon; Dwaraknath, Shyam; Persson, Kristin Aslaug

doi:10.1038/s41597-021-00986-9

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

Journal Article · 04 August 2021 · Scientific Data

DOI: https://doi.org/10.1038/s41597-021-00986-9 · OSTI ID:1812099

; Blau, Samuel M.;

; Patel, Hetal D.; Wen, Mingjian; Wood, Brandon;

; Persson, Kristin Aslaug

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 recombining a subset of the fragments. All candidate molecules were analyzed at the ω B97X-V/def2-TZVPPD/SMD level of theory at various charges and spin multiplicities. In total, LIBE contains structural, thermodynamic, and vibrational information on over 17,000 unique species. In addition to studies of reactivity in LIBs, this dataset may prove useful for machine learning of molecular and reaction properties.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1812099

Journal Information:: Scientific Data, Journal Name: Scientific Data Journal Issue: 1 Vol. 8; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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