title: SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches.
abstract: 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.
authors.affiliation: Faculty of Chemistry, Warsaw University of Technology, ul. Noakowskiego 3, 00-664, Warsaw, Poland. pjankowski@ch.pw.edu.pl.|Department of Physics, Chalmers University of Technology, SE-412 96, Gothenburg, Sweden. pjankowski@ch.pw.edu.pl.|ALISTORE-ERI European Research Institute, 33 rue Saint Leu, 80039, Amiens, France. pjankowski@ch.pw.edu.pl.
authors.forename: Piotr
authors.initials: P
authors.lastname: Jankowski
authors.affiliation: Faculty of Chemistry, Warsaw University of Technology, ul. Noakowskiego 3, 00-664, Warsaw, Poland.|ALISTORE-ERI European Research Institute, 33 rue Saint Leu, 80039, Amiens, France.
authors.forename: Władysław
authors.initials: W
authors.lastname: Wieczorek
authors.affiliation: Department of Physics, Chalmers University of Technology, SE-412 96, Gothenburg, Sweden.|ALISTORE-ERI European Research Institute, 33 rue Saint Leu, 80039, Amiens, France.|Laboratoire de Réactivité et Chimie des Solides, CNRS UMR 7314, Université de Picardie Jules Verne, 33 rue Saint Leu, 80039, Amiens, France.
authors.forename: Patrik
authors.initials: P
authors.lastname: Johansson
keywords: Benchmark; DFT; Lithium-ion battery; Reduction; SEI-forming additive