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.

DFT

solid electrolyte interphase

additives

sulfur-containing compounds

battery cycling

Li-ion battery

Author

Piotr Jankowski

Centre national de la recherche scientifique (CNRS)

Warsaw University of Technology

Chalmers, Physics, Condensed Matter Physics

Niklas Lindahl

Chalmers, Physics, Condensed Matter Physics

Jonathan Weidow

Chalmers, Physics, Condensed Matter Physics

W. Wieczorek

Centre national de la recherche scientifique (CNRS)

Warsaw University of Technology

Patrik Johansson

Chalmers, Physics, Condensed Matter Physics

Centre national de la recherche scientifique (CNRS)

ACS Applied Energy Materials

2574-0962 (ISSN)

Vol. 1 2582-2591

Driving Forces

Sustainable development

Areas of Advance

Transport

Energy

Materials Science

Subject Categories

Energy Engineering

Atom and Molecular Physics and Optics

Energy Systems

Condensed Matter Physics

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Chalmers Materials Analysis Laboratory

DOI

10.1021/acsaem.8b00295

More information

Latest update

11/29/2019