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

被引：201

作者：

Muckerman, James T. ^{[1
]}

Fujita, Etsuko ^{[1
]}

机构：

[1] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA

来源：

CHEMICAL COMMUNICATIONS | 2011年 / 47卷 / 46期

关键词：

MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; PHOTOCATALYTIC SYSTEM; HOMOGENEOUS SYSTEM; FUNCTIONAL MODELS; ORGANIC-MOLECULES; ELECTRON-TRANSFER; COBALT CATALYST; ROW ATOMS; COMPLEXES;

D O I：

10.1039/c1cc15330g

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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

引用

页码：12456 / 12458

页数：3

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