Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 40: Poster Tuesday: Adsorption and Catalysis
O 40.3: Poster
Dienstag, 2. April 2019, 18:00–20:00, Poster D
Water splitting reactions at clean and water adsorbed lithium niobate surfaces — •Christof Dues1, Wolf Gero Schmidt2, and Simone Sanna1 — 1Institut für Theoretische Physik, Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 16, 35392 Gießen, Germany — 2Department Physik, Universität Paderborn, Warburger Str. 100, 33098 Paderborn, Germany
Ferroelectric lithium niobate is a promising substrate for catalytic reactions. Yet, water splitting reactions aiming at hydrogen production are difficult to establish. Employing DFT and a simplified thermodynamic approach to calculate Gibbs energy differences, we present an efficient method to estimate the over-potentials related to the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) on both pristine LiNbO3(001) surfaces [1]. Our calculations show that the OER and HER over-potentials are lower on the negative (1.27 V) and positive (0.39 V) surface, respectively. The aqueous environment, simulated by water fragments adsorbed to the surface, changes the tendencies of the reactions: The OER over-potential becomes lower on the positive surface (1.07 V), and the HER over-potential at the negative surface (1.2 V).
[1] C. Dues, W. G. Schmidt and S. Sanna, Water Splitting Reaction at Polar Lithium Niobate Surfaces, submitted (2018).