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Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries

Davies, DW; Morgan, BJ; Scanlon, DO; Walsh, A; (2020) Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries. IOP SciNotes , 1 (2) , Article 024805. 10.1088/2633-1357/ab9750. (In press). Green open access

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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 firstprinciples 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.

Type: Article
Title: Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries
Open access status: An open access version is available from UCL Discovery
DOI: 10.1088/2633-1357/ab9750
Publisher version: https://doi.org/10.1088/2633-1357/ab9750
Language: English
Additional information: Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. http://creativecommons.org/licenses/by/4.0
Keywords: anion redox, cathodes, descriptors, computational screening, python
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10106539
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