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).
Preview |
Text
Davies_2020_IOP_SciNotes_1_024805.pdf - Published Version Download (960kB) | Preview |
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 |
Archive Staff Only
 |
View Item |
