Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime
- 1 January 2011
- journal article
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- Vol. 47 (46), 12456-12458
- https://doi.org/10.1039/c1cc15330g
Abstract
Our theoretical studies of the standard reduction potentials of the molecular complex [CoII(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 CoIIIH. Our results indicate that the mechanism involving a CoIIH intermediate is the most likely.Keywords
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