title: Vacancy-assisted diffusion of alkoxy species on rutile TiO2(110).
abstract: Using scanning tunneling microscopy (STM) and density functional theory simulations, we have studied the diffusion of alkoxy species formed by the dissociation of alcohols on bridge-bonded oxygen (BBO) vacancies (BBO(V)'s) on TiO2(110). At elevated temperatures (>or=400 K) the sequential isothermal STM images show that mobile BBO(V)'s mediate the diffusion of alkoxy species by providing space for alkyl-group-bearing BBO atom to diffuse into. The experimental findings are further supported by simulations that find that BBO(V) diffusion is the rate limiting step in the overall diffusion mechanism.
authors.affiliation: Pacific Northwest National Laboratory, Fundamental and Computational Sciences Directorate and Institute for Interfacial Catalysis, Richland, Washington 99352, USA.
authors.forename: Zhenrong
authors.initials: Z
authors.lastname: Zhang
authors.forename: Roger
authors.initials: R
authors.lastname: Rousseau
authors.forename: Jinlong
authors.initials: J
authors.lastname: Gong
authors.forename: Shao-Chun
authors.initials: SC
authors.lastname: Li
authors.forename: Bruce D
authors.initials: BD
authors.lastname: Kay
authors.forename: Qingfeng
authors.initials: Q
authors.lastname: Ge
authors.forename: Zdenek
authors.initials: Z
authors.lastname: Dohnálek