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Sulfur valence-to-core X-ray emission spectroscopy study of lithium sulfur batteries
- Publication Year :
- 2021
- Publisher :
- Zenodo, 2021.
-
Abstract
- In this work, valence-to-core (VtC) Kβsulfur 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 KβXES spectra obtained from ab initio quantum chemical calculations based on density functional theory. The emphasis is given to the Kβsulfur 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 Kβspectra 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.
- Subjects :
- Battery (electricity)
Materials science
Ab initio
Analytical chemistry
chemistry.chemical_element
02 engineering and technology
010402 general chemistry
Electrochemistry
01 natural sciences
Catalysis
chemistry.chemical_compound
Materials Chemistry
Emission spectrum
Polysulfide
Valence (chemistry)
MeV proton excitation
Metals and Alloys
General Chemistry
021001 nanoscience & nanotechnology
X-ray emission spectroscopy
Sulfur
0104 chemical sciences
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Sulfur batteries
DFT
Li−S battery
tender X-ray range
chemistry
Ceramics and Composites
Li���S battery
sulfur cathode
Density functional theory
0210 nano-technology
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....41fa089973f66faf46db0eee42450187
- Full Text :
- https://doi.org/10.5281/zenodo.6120006