Theoretical and Computational Chemistry

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

Michael Craig Trinity College Dublin


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.


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Supplementary material

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SI-HT OER Catalysts-final