Surface Reactivity of Lithium (Poly)sulfides in a Polarizable Environment from First Principles

The present work deals with a first principles comparative study of the decomposition of Li 2 S and different polysulfides on graphitic surfaces in different dielectric media. This work aims at contributing to the understanding of the reactions that take place during the charging of a lithium-sulfur...

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Veröffentlicht in:	Topics in catalysis 2022-06, Vol.65 (7-8), p.966-978
Hauptverfasser:	Zoloff Michoff, Martin E., Lobo Maza, Flavia E., Luque, Guillermina L., Leiva, Ezequiel P. M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorbates Catalysis Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Comparative studies Decomposition First principles Industrial Chemistry/Chemical Engineering Lithium sulfur batteries Original Paper Oxidation Pharmacy Physical Chemistry Polysulfides Solvents
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