SEI-forming Electrolyte Additives for Lithium-ion Batteries: Development and Benchmarking of Computational Approaches
Journal article, 2017

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.




Lithium-ion battery

SEI-forming additive


Piotr Jankowski

Chalmers, Physics, Condensed Matter Physics

W. Wieczorek

Warsaw University of Technology

Alistore - European Research Institute

Patrik Johansson

Chalmers, Physics, Condensed Matter Physics

Journal of Molecular Modeling

1610-2940 (ISSN) 0948-5023 (eISSN)

Vol. 23 1 6- 6

Subject Categories

Physical Sciences

Areas of Advance


Materials Science


C3SE (Chalmers Centre for Computational Science and Engineering)



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Latest update

9/6/2018 2