SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 80: Poster Session VI: Poster to Mini-Symposium: Electrified solid-liquid interfaces I
O 80.4: Poster
Mittwoch, 3. März 2021, 13:30–15:30, P
Ab initio Study of NiOOH (0001) Surfaces: Deprotonation and Alkali Metal Cation Adsorption — •Mohammad J. Eslamibidgoli1, Piotr Kowalski1, Axel Groß2, and Michael H. Eikerling1 — 1Institute of Energy and Climate Research, Modeling and Simulation of Materials for Energy Technology (IEK-13), Forschungszentrum Jülich, 52425 Jülich, Germany — 2Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, D-89069 Ulm, Germany
Nickel-based oxides are highly active, cost effective materials for the oxygen evolution reaction (OER) in alkaline conditions. Recent experimental studies have revealed the importance of surface deprotonation and alkali metal cation adsorption on the OER activity of Ni oxide surfaces, in contact with aqueous alkaline electrolyte [1,2]. In this study, we employ the DFT+U method within the grand-canonical scheme based on the computational hydrogen electrode [3,4] to determine the stable interface structure of β-NiOOH (0001) under varying electrochemical conditions (pH and electrode potential). We will discuss the effect of surface water layer and the potential-dependent shift in Gibbs free energy of adsorption arising from the interaction of surface dipoles with the interfacial electric field on the computed surface Pourbaix diagrams. [1] Diaz-Morales, O. et al. Chem. Sci. 2016, 7, 2639-2645. [2] Garcia, A. C. et al. Angew. Chem. Int. Ed., 2019, 58, 12999-13003. [3] Nørskov, J. K. et al. J. Phys. Chem. B, 2004, 108, 17886-17892. [4] Groß, A. 2021, Curr. Opin. Electrochem., accepted for publication.