Electrochemical production of hydrogen peroxide by direct reduction of oxygen would enable decentralized production using renewable electricity, enabling applications such as distributed water treatment. A key challenge here is the selective electroreduction of oxygen to hydrogen peroxide via the 2e– reduction process instead of the 4e– process (to make water). Prior efforts have focused predominantly on carbon-based catalysts, or simple metal or bimetallic catalysts, many of which are very expensive and/or toxic. In contrast, our recent work has focused on a class of metal compound electrocatalysts, many of which offer unique structural motifs that can give rise to high selectivity. Our density functional theory calculations provide detailed insights into the factors governing the activity and selectivity of metal chalcogenides-based electrocatalysts, which are then integrated with corresponding synthetic efforts and electrochemical measurements.

Modeling the selective electroreduction of oxygen to hydrogen peroxide via metal compound electrocatalysts

2019 Fall National Meeting

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