Theoretical studies of the mechanism of catalytic hydrogen production by a cobaloxime.
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.
Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973-5000, USA. muckerma@bnl.gov
James T
JT
Muckerman
Etsuko
E
Fujita