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Adsorption and Electronic Excitation of Water on TiO2 (110): Calculation of High-Dimensional Potential Energy Surfaces

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Abstract

By combining quantumchemical and quantumdynamical calculations, we aim to understand photochemistry on surfaces from first principles. In this project we investigate the case of water on a titanium dioxide surface. The substrate in its most stable form rutile (110) can act as a photocatalyst for water splitting. Highly accurate potential energy surfaces for the water molecule on this surface were calculated for the electronic ground and a selected excited state. A five-dimensional potential energy surface could be obtained and was fitted with the help of artificial neural networks.

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Acknowledgements

We like to thank Prof. Dr. Bernd Meyer from Erlangen for providing the geometry of the relaxed surfaces. Some of the simulations were performed at the HPC Cluster HERO, located at the University of Oldenburg and funded by the DFG through its Major Research Instrumentation Programme (INST 184/108-1 FUGG) and the Ministry of Science and Culture of the Lower Saxony State.

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Authors and Affiliations

  1. Institut für Chemie, Theoretische Chemie, Carl von Ossietzky Universität Oldenburg, 26129, Oldenburg, Germany

    Jan Mitschker & Thorsten Klüner

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  1. Jan Mitschker
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  2. Thorsten Klüner
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Correspondence to Thorsten Klüner .

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Editors and Affiliations

  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. HöchstleistungsrechenzentrumStuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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Mitschker, J., Klüner, T. (2015). Adsorption and Electronic Excitation of Water on TiO2 (110): Calculation of High-Dimensional Potential Energy Surfaces. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘14. Springer, Cham. https://doi.org/10.1007/978-3-319-10810-0_14

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