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

Jan Mitschker and Thorsten Klüner ()
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Jan Mitschker: Carl von Ossietzky Universität Oldenburg, Institut für Chemie, Theoretische Chemie
Thorsten Klüner: Carl von Ossietzky Universität Oldenburg, Institut für Chemie, Theoretische Chemie

A chapter in High Performance Computing in Science and Engineering ‘14, 2015, pp 191-203 from Springer

Abstract: 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.

Keywords: Potential Energy Surface; Active Space; Water Splitting; Dissociative Adsorption; Molecular Adsorption (search for similar items in EconPapers)
Date: 2015
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-10810-0_14

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DOI: 10.1007/978-3-319-10810-0_14

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