Theoretical Screening of the Water Oxidation Electrocatalytic Cycle Promoted by Single-Site Macrocyclic Copper(II) Complexes: Unraveling the Role of the HPO4 2- Anion under Neutral Conditions
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Herein, a comprehensive theoretical investigation of the electrocatalytic cycle related to water oxidation (WO) (i.e., the bottleneck of H2 electrochemical production) catalyzed by a single-site copper-(II) complex bearing the 14-TMC ligand (1,4,8,11-tetrameth... ...
