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

DOI: 10.1088/2633-1357/ab9750 DOI Help

Authors: Daniel W Davies (Imperial College London; The Faraday Institution) , Benjamin J Morgan (The Faraday Institution; University of Bath) , David O. Scanlon (The Faraday Institution; University College London; Diamond Light Source) , Aron Walsh (Imperial College London; The Faraday Institution; Yonsei University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Iop Scinotes , VOL 1

State: Published (Approved)
Published: September 2020

Open Access Open Access

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 Li2 MO3 (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.

Journal Keywords: anion redox; cathodes; descriptors; computational screening; python

Subject Areas: Chemistry, Materials

Technical Areas: