Electrochemically based water splitting to produce sustainable hydrogen remains impractical because of the dearth of inexpensive electrocatalysts that can efficiently carry out the more difficult half-reaction of water oxidation. I will discuss structural and mechanistic characterization of electrocatalysis at oxide semiconductor electrodes, as derived from quantum mechanics calculations. High fidelity modeling of the water-semiconductor interface is crucial. I will present my group’s recent work identifying the most probable active crystal facets and key surface species involved in water oxidation at transition-metal-doped NiOOH electrodes.

Sustainable electrolysis of water from first principles

2019 Fall National Meeting

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