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

In: High Performance Computing in Science and Engineering ‘14

Author

Listed:
  • Jan Mitschker

    (Carl von Ossietzky Universität Oldenburg, Institut für Chemie, Theoretische Chemie)

  • Thorsten Klüner

    (Carl von Ossietzky Universität Oldenburg, Institut für Chemie, Theoretische Chemie)

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.

Suggested Citation

  • Jan Mitschker & Thorsten Klüner, 2015. "Adsorption and Electronic Excitation of Water on TiO2 (110): Calculation of High-Dimensional Potential Energy Surfaces," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ‘14, edition 127, pages 191-203, Springer.
    • Handle: RePEc:spr:sprchp:978-3-319-10810-0_14
    DOI: 10.1007/978-3-319-10810-0_14
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