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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Bibliographic Details
Published in:	Topics in catalysis Vol. 65; no. 7-8; pp. 966 - 978
Main Authors:	Zoloff Michoff, Martin E., Lobo Maza, Flavia E., Luque, Guillermina L., Leiva, Ezequiel P. M.
Format:	Journal Article
Language:	English
Published:	New York Springer US 01-06-2022 Springer Nature B.V
Subjects:	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 DFT S batteries Superficial catalysis Li Solvent effects
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