Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective

Florian Thöle; Liwen F. Wan; David Prendergast

doi:10.1039/C5CP03046C

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Re-examining the Chevrel phase Mo₆S₈ cathode for Mg intercalation from an electronic structure perspective†

Florian Thöle,^a Liwen F. Wan^b and David Prendergast*^b

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* Corresponding authors

^a Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland

^b Joint Center for Energy Storage Research (JCESR), The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California, 94720, USA
E-mail: dgprendergast@lbl.gov

Abstract

We re-examine the electronic response of the Chevrel phase Mo₆S₈ upon Mg intercalation. The ground state Mo₆S₈ is metallic and exhibits strongly localized electronic screening of Mg²⁺ ions. This localized screening cloud effectively shields the 2+ charge carried by Mg ions on the length scale of one unit cell and facilitates Mg ion diffusion.

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Article information

DOI: https://doi.org/10.1039/C5CP03046C
Article type: Communication
Submitted: 26 May 2015
Accepted: 12 Aug 2015
First published: 12 Aug 2015

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Phys. Chem. Chem. Phys., 2015,17, 22548-22551

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Re-examining the Chevrel phase Mo₆S₈ cathode for Mg intercalation from an electronic structure perspective

F. Thöle, L. F. Wan and D. Prendergast, Phys. Chem. Chem. Phys., 2015, 17, 22548 DOI: 10.1039/C5CP03046C

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