Exploring the Cooperation of the Redox Non‐Innocent Ligand and Di‐Cobalt Center for the Water Oxidation Reaction Catalyzed by a Binuclear Complex
Ying‐Ying Li,
Rong‐Zhen Liao
Abstract:Water oxidation is a crucial reaction in the artificial photosynthesis system. In the present work, density functional calculations were employed to decipher the mechanism of water oxidation catalyzed by a binuclear cobalt complex, which was disclosed to be a homogeneous water oxidation catalyst in pH=7 phosphate buffer. The calculations showed that the catalytic cycle starts from the CoIII,III‐OH2 species. Then, a proton‐coupled electron transfer followed by a one‐electron transfer process leads to the genera… Show more
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