AVS 54th International Symposium
    Surface Science Tuesday Sessions
       Session SS-TuP

Paper SS-TuP35
Water Dissociation on TiO2(110) Supported Au Catalyst: A DFT Study

Tuesday, October 16, 2007, 6:00 pm, Room 4C

Session: Surface Science Poster Session
Presenter: G. Wang, Nankai University, China
Authors: G. Wang, Nankai University, China
J. Jiao, Nankai University, China
Correspondent: Click to Email

The present DFT calculations have clearly reproduced the experimental phenomena for H2O dissociation on TiO2(110) supported Au catalyst (including both Au cluster and scattered Au-atoms). Our results indicate that the Au-atom scattered on TiO2 strongly interacted with the supported TiO2, and compared with the supported metallic Au particle, is the most active site for the H2O dissociation reaction to occur due to the low activation energy (0.80eV). Second, the neighboring supported metallic Au particles have no effect on the catalysis activity of scattered Au-atoms for adsorbed H2O dissociation; Third, the supporting TiO2(110) has positive effect as regard to the scattered Au-atom-catalyzed H2O dissociation reaction, because it could reduce the reaction activation energy by about 0.37eV; on contrast, it has little effect on the activity of metallic Au particles; Fourth, the calculations also indicated that the active site for molecular decomposition reaction is just opposite to that of its reverse reaction, that is, as the reverse reaction of H2O dissociation, H(a)+OH(a)=H2O(a), has a less activation energy on supported metallic Au particles than on scattered Au-atoms.