文章基本信息

标题：Quantum chemical calculations of lithium-ion battery electrolyte and interphase species
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作者：Spotte-Smith, Evan Walter Clark ; Blau, Samuel M. ; Xie, Xiaowei 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2021
卷号：8
期号：1
页码：1-15
DOI：10.1038/s41597-021-00986-9
语种：English
出版社：Nature Publishing Group
摘要：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 蠅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.