Cu and NO coadsorption on TiO2(110) surface:: a density functional theory study

The coadsorbed structures of Cu and NO on perfect TiO2(110) surface were optimized and the calculation of electronic structure of the most stable adsorbed model was performed by using DFT/B3LYP method. The optimized result indicates that the Cu atom prefers to be bound on top of bridging oxygen and the NO is adsorbed on Cu/TiO2(110) by its O atom bridging two Cu atoms. Cu adsorption on perfect TiO2(110) surface cannot reduce surface Ti4+(5f) ions into Ti3+. The DOS analysis finds that the Cu 3d orbitals appear in the band gap of perfect TiO2(110) and are the main component of the active surface state. The mechanism of the NO adsorption on the Cu/TiO2(110) surface is different from that on Na/TiO2(110). (c) 2005 Elsevier B.V. All rights reserved.