Naslov
The X‐ray emission spectroscopy as a tool to study Li‐S battery systems

Autori
Petric, Marko ; Rajh, Ava ; Vizintin ; Drvarič Talian, Sara ; Dominko, Robet ; Kavčič, Matjaž

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstract EXRS2022 / Janssens, Koen ; Van der Snickt, Geert - Briž, 2022, 369-369

Skup
2022 European Conference on X‐ray Spectrometry

Mjesto i datum
Brugge, Belgija, 26.06.2022. - 01.07.2022

Vrsta sudjelovanja
Poster

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
X-ray Emission Spectroscopy, Li-S Battery, density functional theory

Sažetak
Lithium-sulfur (Li-S) batteries are one of the most promising candidates for the next generation of batteries in applications requiring high energy density. Our understanding of complex electrochemical reactions during the battery charge/discharge process and improvement of the Li-S batteries largely depends on the development and application of the different analytical techniques. At the moment, the sulfur K-edge x-ray absorption spectroscopy (XAS) performed at synchrotron beamlines is commonly used to study the formation of the three phases of sulfur atoms that appear in the Li-S batteries ; elemental sulfur (α-S8), lithium polysulfides Li2Sx (x = 2, …, 8) and lithium sulfide (Li2S). A complementary technique to XAS is x-ray emission spectroscopy (XES). While XAS relies on the use of monochromatic synchrotron sources, XES can be used in combination with laboratory sources. In the present work, we investigate the possibility to perform chemical speciation of the sulfur atoms in the Li-S systems with XES spectroscopy. The MeV proton beam was used to induce sulfur Kα core-to-core (CtC) and Kβ valence-to-core (VtC) x-ray emission spectra. The emission spectra were recorded by a wavelength-dispersive in-vacuum x-ray spectrometer in Johansson geometry [1]. The small energy shift of the Kα emission line was measured in correlation with the calculated effective charge and reflected the reduction of the elemental sulfur to lithium sulfide [2]. The consistent interpretation of the measured Kβ spectra of lithium polysulfides was achieved with the implementation of quantum chemical calculations employing the cp2k and StoBe-deMon software package, based on density functional theory (DFT) [3]. The results presented here have the potential to apply the XES method to other upcoming sulfur-based systems (Mg-S and Ca-S) and bring the study of sulfur electronic structure from synchrotrons down to smaller laboratories.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Interdisciplinarne prirodne znanosti

POVEZANOST RADA