The hydrogen catalyst cobaloxime: a multifrequency EPR and DFT study of cobaloxime's electronic structure.

ABSTRACT: Solar fuels research aims to mimic photosynthesis and devise integrated systems that can capture, convert, and store solar energy in the form of high-energy molecular bonds. Molecular hydrogen is generally considered an ideal solar fuel because its combustion is essentially pollution-free. Cobaloximes rank among the most promising earth-abundant catalysts for the reduction of protons to molecular hydrogen. We have used multifrequency EPR spectroscopy at X-band, Q-band, and D-band combined with DFT calculations to reveal electronic structure and establish correlations among the structure, surroundings, and catalytic activity of these complexes. To assess the strength and nature of ligand cobalt interactions, the BF(2)-capped cobaloxime, Co(dmgBF(2))(2), was studied in a variety of different

SUBMITTER: Niklas J 

PROVIDER: S-EPMC3303608 | biostudies-literature | 2012 Mar

REPOSITORIES: biostudies-literature