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Our theoretical studies of the standard reduction potentials of the molecular complex Co(II)(dmgBF(2))(2)(0) (dmgBF(2) = 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(III)H. Our results indicate that the mechanism involving a Co(II)H intermediate is the most likely.
Muckerman et al. (Sat,) studied this question.