Issue 61, 2021

Sulfur valence-to-core X-ray emission spectroscopy study of lithium sulfur batteries

Abstract

In this work, valence-to-core (VtC) Kβ sulfur X-ray emission spectroscopy (XES) was used to perform quantitative analysis of different sulfur compounds produced in a lithium sulfur (Li–S) battery during discharge. The analysis is based on the theoretical sulfur Kβ XES spectra obtained from ab initio quantum chemical calculations based on density functional theory. The emphasis is given to the Kβ sulfur XES spectra of the polysulfide molecules (Li2Sx, x = 2,⋯,8) produced electrochemically within the Li–S battery. Ab initio molecular dynamics calculations are used further to calculate also the Kβ spectra of Li2Sx dissolved in a model solvent. Calculated spectra were directly compared with the experimental ones collected with a Johansson type tender XES spectrometer on laboratory synthesized Li2Sx reference standards and pre-cycled battery cathodes. These results demonstrate that sulfur VtC XES can be used effectively to quantitatively analyze electrochemical sulfur conversion, also in a smaller laboratory without the need for large scale synchrotron facilities.

Graphical abstract: Sulfur valence-to-core X-ray emission spectroscopy study of lithium sulfur batteries

Supplementary files

Article information

Article type
Communication
Submitted
08 Jun 2021
Accepted
30 Jun 2021
First published
05 Jul 2021

Chem. Commun., 2021,57, 7573-7576

Sulfur valence-to-core X-ray emission spectroscopy study of lithium sulfur batteries

M. Petric, A. Rajh, A. Vizintin, S. D. Talian, R. Dominko and M. Kavčič, Chem. Commun., 2021, 57, 7573 DOI: 10.1039/D1CC03023J

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