SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches

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• 作者：Piotr Jankowski ; Władysław Wieczorek ; Patrik Johansson
• 关键词：SEI ; forming additive ; Lithium ; ion battery ; DFT ; Benchmark ; Reduction
• 刊名：Journal of Molecular Modeling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：23
• 期：1
• 全文大小：1253KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry;
• 出版者：Springer Berlin Heidelberg
• ISSN：0948-5023
• 卷排序：23

文摘

SEI-forming additives play an important role in lithium-ion batteries, and the key to improving battery functionality is to determine if, how, and when these additives are reduced. Here, we tested a number of computational approaches and methods to determine the best way to predict and describe the properties of the additives. A wide selection of factors were evaluated, including the influences of the solvent and lithium cation as well as the DFT functional and basis set used. An optimized computational methodology was employed to assess the usefulness of different descriptors.