A two-electron mechanism of lithium insertion into layered α-MoO3: a DFT and DFT+U study

Baldoni, Matteo, Craco, Luis, Seifert, Gotthard and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2013. A two-electron mechanism of lithium insertion into layered α-MoO3: a DFT and DFT+U study. Journal of Materials Chemistry A 1 (5) , pp. 1778-1784. 10.1039/c2ta00839d

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Abstract

We study the changes in electrodynamic responses due to Li insertion into layered α-MoO3. We compute electronic and dielectric properties, including the optical conductivity response of pure and lithiated oxides Li2MoO3, as a means to understand and reproduce the charge–discharge profiles observed in experiments. We unravel a 2-electron mechanism of Mo(VI) center reduction, which suggests Li substitution by divalent cations as a route towards cycling optimization. Along this line we provide a general paradigm for battery material characterization using first principles techniques based on optics, which can be advantageously used for example in high-throughput material screening approaches.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Schools > Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Royal Society of Chemistry
ISSN:	2050-7488
Last Modified:	25 Oct 2022 08:07
URI:	https://orca.cardiff.ac.uk/id/eprint/51526

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