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

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

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.

Keywords

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

Supplementary materials

Title
Description
Actions
Title
SI-HT OER Catalysts-final
Description
Actions

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Version History

Feb 22, 2021 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.14061965.v1
D O I: 10.26434/chemrxiv.14061965.v1 [opens in a new tab]

Funding

GOIPG/2019/2367

Author’s competing interest statement

The authors declare no conflict of interest.

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