Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

Patrick Gono, Francesco Amborsio & Alfredo Pasquarello
We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic model interfaces with and without the water molecules. We compare the results at the vacuum interface with the commonly used computational hydrogen electrode method, finding overall good agreement. The effect of the solvent is found to be twofold. First, the explicit treatment of the solvent can lead to equilibrium...
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