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O: Fachverband Oberflächenphysik
O 53: Poster Session - Oxides and Insulators: Adsorption and Reaction of Small Molecules
O 53.5: Poster
Dienstag, 17. März 2020, 18:15–20:00, P2/1OG
Theoretical characterization of the surface and adsorption properties of water on titanium dioxide surfaces — •Holger-Dietrich Saßnick1,2, Sebastien Groh3, Joachim Dzubiella1,3, and Victor G. Ruiz1 — 1Research Group for Simulations of Energy Materials, Helmholtz-Zentrum Berlin, Berlin, Deutschland — 2Institut für Physik, Humboldt-Universität zu Berlin, Berlin, Deutschland — 3Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, Freiburg, Deutschland
Water splitting is a process for clean energy with promising technological applications to reduce environmental pollution an mitigate climate change. Rutile TiO2(110) has become the prototypical oxide surface in surface science and its interaction with water a model system for the water-oxide interface. Even though extensive experimental and theoretical studies at the single-molecule level exist, the preferred adsorption state of water is still highly debated [U. Diebold, JCP 147, 040901 (2017)]. We present a thorough theoretical characterization of the surface and adsorption properties of water at the single-molecule level on the rutile (110) and the anatase (101) surfaces using density-functional theory including collective many-body effects in the dispersion interactions and a quantification of self-interaction error. In addition, we investigate coverage effects from the single-molecule to the monolayer regimes and quantify the dissociation barrier of a single water molecule. Our work aims to include all relevant effects at the electronic-structure level to quantify subtle changes on the water dissociation process and pave the way to more complex simulations of solid-liquid interfaces.