IUVSTA 15th International Vacuum Congress (IVC-15), AVS 48th International Symposium (AVS-48), 11th International Conference on Solid Surfaces (ICSS-11)
    Surface Science Monday Sessions
       Session SS2-MoA

Paper SS2-MoA3
Sulfur Adsorption and Reaction with a TiO@sub 2@(110) Surface: O - S Exchange and Sulfide Formation

Monday, October 29, 2001, 2:40 pm, Room 121

Session: Molecular Interactions with Oxide Surfaces
Presenter: J. Hrbek, Brookhaven National Laboratory
Authors: J. Hrbek, Brookhaven National Laboratory
J.A. Rodriguez, Brookhaven National Laboratory
J. Dvorak, Brookhaven National Laboratory
T. Jirsak, Brookhaven National Laboratory
Correspondent: Click to Email
Upon sulfur adsorption on TiO@sub 2@(110) at 600 K all surface oxygen is replaced by S. High-resolution photoemission data show a complete loss of oxygen from the surface layer, a large binding energy shift and attenuation of Ti core levels, and the presence of three different S species. The bonding of sulfur is examined using first-principles density-functional calculations and the periodic supercell approach. At saturation the top layer of the oxide surface is converted to sulfide, with the majority of sulfur buckled above the Ti lattice plane and the remaining sulfur bonded in bridging sites. A mechanism for this self-limiting thermodynamically unlikely surface reaction is proposed. This research was carried out at Brookhaven National Laboratory under contract DE-AC02-98CH10086 with the US Department of Energy (Division of Chemical Sciences).