Flexibility Enhances Reactivity: Redox Isomerism and Jahn–Teller Effects in a Bioinspired Mn₄O₄ Cubane Water Oxidation Catalyst

Abstract

evolution, with a predicted thermodynamic overpotential of 0.71 V. An in-depth investigation of the O-O bond formation process revealed an essential interplay between redox isomerism and Jahn-Teller effects, responsible for enhancing reactivity in the catalytic cycle. This is achieved by redistributing electrons between metal centers and weakening relevant bonds through Jahn-Teller distortions, introducing flexibility to the otherwise rigid cubane core of the catalyst. These mechanistic insights are expected to advance the design of efficient bioinspired Mn cubane water-splitting catalysts.

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