Probing Ligand Effects on O–O Bond Formation
of Ru-Catalyzed Water Oxidation: A Computational Survey
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Abstract
Ligand
effects of some representative monomeric Ru-based water
oxidation catalysts on the key O–O formation step are revealed
in this work. Three effects, namely, cis-effect, net charge effect,
and steric hindrance effect, are identified, which can exert sizable
modulation on the O–O formation barriers for the two widely
accepted O–O formation mechanisms of WNA (water nucleophilic
attack) and I2M (direct coupling of two high-valent metal oxo units).
The study demonstrates that, through the way of ligand design, there
remains a large space for improving O–O bond formation reactivity