SEI-forming Electrolyte Additives for Lithium-ion Batteries: Development and Benchmarking of Computational Approaches
Artikel i vetenskaplig tidskrift, 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.

DFT

Benchmark

Reduction

Lithium-ion battery

SEI-forming additive

Författare

Piotr Jankowski

Chalmers, Fysik, Kondenserade materiens fysik

W. Wieczorek

Politechnika Warszawska

Alistore - European Research Institute

Patrik Johansson

Chalmers, Fysik, Kondenserade materiens fysik

Journal of Molecular Modeling

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

Vol. 23 1 6- 6

Ämneskategorier

Fysik

Styrkeområden

Energi

Materialvetenskap

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1007/s00894-016-3180-0

Mer information

Senast uppdaterat

2018-09-06