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@article{Davies:2020:2633-1357/ab9750,
author = {Davies, DW and Morgan, BJ and Scanlon, DO and Walsh, A},
doi = {2633-1357/ab9750},
journal = {IOP SciNotes},
pages = {1--7},
title = {Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries},
url = {http://dx.doi.org/10.1088/2633-1357/ab9750},
volume = {1},
year = {2020}
}

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TY  - JOUR
AB  - 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.
AU  - Davies,DW
AU  - Morgan,BJ
AU  - Scanlon,DO
AU  - Walsh,A
DO  - 2633-1357/ab9750
EP  - 7
PY  - 2020///
SN  - 2633-1357
SP  - 1
TI  - Low-cost descriptors of electrostatic and electronic contributions to anion redox activity in batteries
T2  - IOP SciNotes
UR  - http://dx.doi.org/10.1088/2633-1357/ab9750
UR  - https://iopscience.iop.org/article/10.1088/2633-1357/ab9750
UR  - http://hdl.handle.net/10044/1/83771
VL  - 1
ER  -

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