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Modeling the Catalyst Activation Step in a Metal–Ligand Radical Mechanism Based Water Oxidation System
Designing catalysts for water oxidation (WOCs) that operate at low overpotentials plays an important role in developing sustainable energy conversion schemes. Recently, a mononuclear ruthenium WOC that operates via metal–ligand radical coupling pathway was reported, with a very low barrier for O–O bond formation, that is usually the rate-determining step in most WOCs. A detailed mechanistic understanding of this mechanism is crucial to design highly active oxygen evolution catalysts. Here, wedoi:10.3390/inorganics7050062 fatcat:xojwcv2j35g6xjvf3onxpz7u7y