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High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis
preprintsubmitted on 19.02.2021, 17:34 and posted on 22.02.2021, 13:17 by Michael Craig, Max Garcia-Melchor
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.