Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries
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Published version
Author(s)
Davies, Daniel W
Morgan, Benjamin J
Scanlon, David O
Walsh, Aron
Type
Journal Article
Abstract
Conventional battery cathodes are limited by the redox capacity of the transition metal components. For example, the delithiation of LiCoO2 involves the formal oxidation from Co(III) to Co(IV). Enhanced capacities can be achieved if the anion also contributes to reversible oxidation. The origins of redox activity in crystals are difficult to quantify from experimental measurements or first-principles materials modelling. We present practical procedures to describe the electrostatic (Madelung potential) and electronic (integrated density of states) contributions, which are applied to the LiMO2 and Li2MO3 (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zr, Nb, Mo, Ru, Rh, Pd, Ag, Hf, Ta, W, Re, Os, Ir, Pt, Au) model systems. We discuss how such descriptors could be integrated in a materials design workflow.
Date Issued
2020-07-21
Date Acceptance
2020-05-28
Citation
IOP SciNotes, 2020, 1 (2), pp.1-7
ISSN
2633-1357
Publisher
IOP Publishing
Start Page
1
End Page
7
Journal / Book Title
IOP SciNotes
Volume
1
Issue
2
Copyright Statement
© 2020 The Author(s). Published by IOP Publishing Ltd. Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence http://creativecommons.org/licenses/by/4.0. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
License URL
Identifier
https://iopscience.iop.org/article/10.1088/2633-1357/ab9750
Publication Status
Published
Date Publish Online
2020-07-21