Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime

Abstract

Our theoretical studies of the standard reduction potentials of the molecular complex [Co^II(dmgBF₂)₂]⁰ (dmgBF₂ = difluoro-boryldimethylglyoximate) in acetonitrile solution shed light on its electrocatalytic mechanism for hydrogen production. Three such mechanisms have been proposed, all proceeding through the formation of Co^IIIH. Our results indicate that the mechanism involving a Co^IIH intermediate is the most likely.