ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
2 files

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

preprint
submitted 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.

Funding

GOIPG/2019/2367

History

Email Address of Submitting Author

craigmi@tcd.ie

Institution

Trinity College Dublin

Country

Ireland

ORCID For Submitting Author

0000-0003-3721-518X

Declaration of Conflict of Interest

The authors declare no conflict of interest.

Exports