Impact of the Ligand Flexibility and Solvent on the O-O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst.
Inorg Chem
; 57(21): 13063-13066, 2018 Nov 05.
Article
em En
| MEDLINE
| ID: mdl-29732882
ABSTRACT
By advanced molecular dynamics simulations, we show that for a highly active ruthenium-based water oxidation catalyst the dangling carboxylate group of the catalyst plays an important role in the crucial O-O bond formation step. The interplay of the flexible group and solvent molecules facilitates two possible pathways a direct pathway with a single solvent water molecule or a mediated pathway involving two solvent water molecules, which have similar activation barriers. Our results provide an example for which a realistic molecular dynamics approach, incorporating an explicit description of the solvent, is required to reveal the full complexity of an important catalytic reaction in aqueous solvent.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2018
Tipo de documento:
Article