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O: Fachverband Oberflächenphysik
O 61: Heterogeneous Catalysis
O 61.2: Poster
Tuesday, March 21, 2017, 18:30–20:30, P2-OG2
Ab-initio Study of Photocatalytic Water Splitting on LiNbO3 — •Christof Dues, Wolf Gero Schmidt, and Simone Sanna — Theoretische Physik, Universität Paderborn, D-33095 Paderborn
Photocatalytic water-splitting for hydrogen production promises to offer a way for clean, low-cost and environmentally friendly production of hydrogen by solar energy. Besides titanium dioxide also ferroelectric lithium niobate has been studied as a possible photocatalyst in this context [1]. The internal polarisation in this material is expected to lead to a long lifetime of photo-induced carriers as well as reaction pathways that involve both the positively and negatively charged surface.
In the present work the water splitting at LiNbO3 Z-Cut surfaces is studied within density functional theory (DFT). Thereby the approach of Nørskov et al. [2] for estimating the free energy profil of the reactions is followed. Saddle points in the potential energy hypersurface are determined using the nudged elastic band method [3] and constrained DFT is used to model the excited configurations.
[1] B. Zielińska et al., J. Phys. Chem. Solids 69, 236 (2008).
[2] J. K. Nørskov et al., J. Phys. Chem. B 108, 17886 (2004).
[3] G. Henkelman et al., J. Chem. Phys. 113, 9901 (2000).