Ab initio study of water adsorption on TiO2(110): molecular adsorption versus dissociative chemisorption

Ab initio embedded cluster calculations of water interaction with the TiO2( 110) surface predict that molecular adsorption is more favorable than disso ciative chemisorption. Unlike all previous calculations, this result is in agreement with recent temperature-programmed desorption and modulated beams experiments. Calculated surface relaxation, water adsorption energy and th e densities of electronic states are also in good agreement with available experimental data. This agreement suggests that the embedded cluster model developed in this work is an accurate predictive tool that can be useful fo r theoretical studies of photocatalytic reactions on titanium dioxide surfa ces. (C) 1999 Elsevier Science B.V. All rights reserved.