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

James T. Muckerman; Etsuko Fujita

doi:10.1039/c1cc15330g

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

James T. Muckerman, Etsuko Fujita

Brookhaven National Laboratory

Research output: Contribution to journal › Article › peer-review

173 Citations (Scopus)

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.

Original language	English
Pages (from-to)	12456-12458
Number of pages	3
Journal	Chemical Communications
Volume	47
Issue number	46
DOIs	https://doi.org/10.1039/c1cc15330g
Publication status	Published - Dec 14 2011

ASJC Scopus subject areas

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
Chemistry(all)
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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