Theoretical and Computational Chemistry

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

Michael Craig Trinity College Dublin
,

Abstract

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.

Content

Thumbnail image of Manuscript-HT_OER_Catalysts-final.pdf
download asset Manuscript-HT_OER_Catalysts-final.pdf 1 MB [opens in a new tab]

Supplementary material

Thumbnail image of SI-HT_OER_Catalysts-final.pdf
download asset SI-HT_OER_Catalysts-final.pdf 2 MB [opens in a new tab]
SI-HT OER Catalysts-final