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

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

doi:10.1038/s41597-021-00986-9

Scientific Data (Aug 2021)

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

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

Affiliations

Evan Walter Clark Spotte-Smith: University of California Berkeley, Department of Materials Science and Engineering
Samuel M. Blau: Lawrence Berkeley National Laboratory, Energy Storage and Distributed Resources
Xiaowei Xie: Lawrence Berkeley National Laboratory, Materials Science Division
Hetal D. Patel: University of California Berkeley, Department of Materials Science and Engineering
Mingjian Wen: University of California Berkeley, Department of Materials Science and Engineering
Brandon Wood: Lawrence Berkeley National Laboratory, National Energy Research Supercomputing Center
Shyam Dwaraknath: Lawrence Berkeley National Laboratory, Materials Science Division
Kristin Aslaug Persson: University of California Berkeley, Department of Materials Science and Engineering

DOI: https://doi.org/10.1038/s41597-021-00986-9
Journal volume & issue: Vol. 8, no. 1
pp. 1 – 15

Abstract

Read online

Measurement(s) molecule • solid electrolyte interphase Technology Type(s) density functional theory • computational modeling technique Factor Type(s) bond type • charge • spin multiplicity Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare.14915256

Published in Scientific Data

ISSN: 2052-4463 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/sdata/

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