First-principles thermodynamic screening approach to photo-catalytic water 
splitting with co-catalysts

Oberhofer, Harald; Reuter, Karsten

doi:10.1063/1.4816484

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First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

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Oberhofer, H., & Reuter, K. (2013). First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts. The Journal of Chemical Physics, 139(4): 044710. doi:10.1063/1.4816484.

Cite as: https://hdl.handle.net/21.11116/0000-000A-D18F-9

Abstract

We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy necessary to thermodynamically drive the reaction is employed as descriptor for the screening process. Using this protocol and hybrid-level density-functional theory, we show that water oxidation on bare TiO₂ surfaces is thermodynamically more complex than previously thought. This motivates a screening for suitable co-catalysts for this half-reaction, which we carry out for Au particles down to the non-scalable size regime. We find that almost all small Au clusters studied are better suited for water photo-oxidation than an extended Au(111) surface or bare TiO₂ facets.