Impact of Sulfur-Containing Additives on Lithium-Ion Battery Performance: From Computational Predictions to Full-Cell Assessments
Journal article, 2018

Electrolyte additives are pivotal for stabilization of lithium-ion batteries, by suppressing capacity loss through creation of an engineered solid-electrolyte-interphase-layer (SEI-layer) at the negative electrode and thereby increasing lifetime. Here, we compare four different sulfur-containing 5-membered-ring molecules as SEI-formers: 1,3,2-dioxathiolane-2,2-dioxide (DTD), propane-1,3-sultone (PS), sulfopropionic acid anhydride (SPA), and prop-1-ene-1,3-sultone (PES). Density functional theory calculations and electrochemical measurements both confirm appropriate reduction potentials. For a connection of the protective properties of the SEIs formed to the chemical structure of the additives, the decomposition paths are computed and compared with spectroscopic data for the negative electrode surface. The performance of full-cells cycled using a commercial electrolyte and the different additives reveals the formation of organic dianions to play a crucial beneficial role, more so for DTD and SPA than for PS and PES.

Li-ion battery

sulfur-containing compounds


solid electrolyte interphase

battery cycling



Piotr Jankowski

Centre national de la recherche scientifique (CNRS)

Chalmers, Physics, Condensed Matter Physics

Warsaw University of Technology

Niklas Lindahl

Chalmers, Physics, Condensed Matter Physics

Jonathan Weidow

Chalmers, Physics, Condensed Matter Physics

W. Wieczorek

Warsaw University of Technology

Centre national de la recherche scientifique (CNRS)

Patrik Johansson

Centre national de la recherche scientifique (CNRS)

Chalmers, Physics, Condensed Matter Physics

ACS Applied Energy Materials

2574-0962 (ISSN)

Vol. 1 2582-2591

Driving Forces

Sustainable development

Areas of Advance



Materials Science

Subject Categories

Energy Engineering

Atom and Molecular Physics and Optics

Energy Systems

Condensed Matter Physics


C3SE (Chalmers Centre for Computational Science and Engineering)

Chalmers Materials Analysis Laboratory



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