Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 13: Solid-Liquid Interfaces I: Electrocatalysis and Photoelectrochemistry
O 13.3: Vortrag
Montag, 1. April 2019, 15:30–15:45, H16
Overpotentials of the Oxygen Evolution Reaction on Rutile TiO2: Effect of the Solvent — •Patrick Gono, Francesco Ambrosio, and Alfredo Pasquarello — *Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 through first-principles density functional theory calculations. Applying the thermodynamic integration method on an atomistic semiconductor-water interface, we calculate the free energy steps corresponding to the oxygen evolution reaction treating the solvent explicitly. These results are compared with those achieved by employing a computational method in which solvent effects are neglected. The modifications in the free energy steps are analysed in terms of hydrogen bonds between adsorbates and the water molecules of the solvent, as well as the electronic structure of the reaction intermediates.