High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

22 February 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


In this work we study a library of 444 hypothetical complexes for the OER composed of distinct metals (Cr, Mn, Fe, Ru, Co & Ni) and ligand skeletons. These were analysed using density functional theory via different functionals to drive interesting insights and suggestions for future research of this reaction.


Oxygen Evolution Reaction
density functional theory
High-throughput Screening
scaling relation
Catalyst Design

Supplementary materials

SI-HT OER Catalysts-final


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