High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis
Keyword(s):
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.
2021 ◽
2013 ◽
Vol 117
(5)
◽
pp. 2245-2251
◽
2014 ◽
Vol 118
(38)
◽
pp. 21741-21754
◽
2020 ◽
Vol 22
(9)
◽
pp. 5249-5254
◽
Keyword(s):