Cu and NO coadsorption on TiO 2(110) surface: a density functional theory study

Abstract

The coadsorbed structures of Cu and NO on perfect TiO 2(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/TiO 2(110) by its O atom bridging two Cu atoms. Cu adsorption on perfect TiO 2(110) surface cannot reduce surface Ti 4+(5f) ions into Ti 3+. The DOS analysis finds that the Cu 3d orbitals appear in the band gap of perfect TiO 2(110) and are the main component of the active surface state. The mechanism of the NO adsorption on the Cu/TiO 2(110) surface is different from that on Na/TiO 2(110).