title: What are the adsorption sites for CO on the reduced TiO2(110)-1 x 1 surface?
abstract: We report our experimental study of the adsorption and diffusion of CO on clean TiO(2)(110)-1 x 1 at an atom-resolved scale with in situ scanning tunneling microscopy at 80 K, combined with density functional theory calculations. Our results reveal that the CO adsorption sites on the TiO(2)(110)-1 x 1 surface are preferentially located at next-nearest-neighbor five-coordinate Ti atoms close to a bridge-bonded oxygen vacancy (BBO(V)), in contrast to the idea that the BBO(V) itself acts as the adsorption site for CO. The equilibrium distribution of CO adsorption on the TiO(2)(110)-1 x 1 surface can be well-understood according to the calculated adsorption energies of different sites.
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, PR China.
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhao
authors.forename: Zhuo
authors.initials: Z
authors.lastname: Wang
authors.forename: Xuefeng
authors.initials: X
authors.lastname: Cui
authors.forename: Tian
authors.initials: T
authors.lastname: Huang
authors.forename: Bing
authors.initials: B
authors.lastname: Wang
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo
authors.forename: Jinlong
authors.initials: J
authors.lastname: Yang
authors.forename: Jianguo
authors.initials: J
authors.lastname: Hou