Vacancy-Assisted Diffusion of Alkoxy Species on Rutile ${\mathrm{TiO}}_{2}(110)$

Vacancy-Assisted Diffusion of Alkoxy Species on Rutile ${TiO}_{2} (110)$

Zhenrong Zhang, Roger Rousseau, Jinlong Gong, Shao-Chun Li, Bruce D. Kay, Qingfeng Ge, and Zdenek Dohnálek

Phys. Rev. Lett. 101, 156103 – Published 8 October 2008

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 ${TiO}_{2} (110)$ . At elevated temperatures ( $\geq 400 K$ ) 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.

Received 30 April 2008

DOI:https://doi.org/10.1103/PhysRevLett.101.156103

Authors & Affiliations

Zhenrong Zhang¹, Roger Rousseau^1,*, Jinlong Gong², Shao-Chun Li³, Bruce D. Kay¹, Qingfeng Ge⁴, and Zdenek Dohnálek^1,†

¹Pacific Northwest National Laboratory, Fundamental and Computational Sciences Directorate and Institute for Interfacial Catalysis, Richland, Washington 99352, USA
²Department of Chemical Engineering, Center for Materials Chemistry, University of Texas at Austin, Texas 78712, USA
³Department of Chemistry and Biochemistry, Center for Materials Chemistry, University of Texas at Austin, Texas 78712, USA
⁴Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901, USA

^*Corresponding author. Roger.Rousseau@pnl.gov
^†Corresponding author. Zdenek.Dohnalek@pnl.gov

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Vol. 101, Iss. 15 — 10 October 2008

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Physical Review Letters

Vacancy-Assisted Diffusion of Alkoxy Species on Rutile TiO2(110)

Zhenrong Zhang, Roger Rousseau, Jinlong Gong, Shao-Chun Li, Bruce D. Kay, Qingfeng Ge, and Zdenek Dohnálek

Phys. Rev. Lett. 101, 156103 – Published 8 October 2008

Abstract

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Vacancy-Assisted Diffusion of Alkoxy Species on Rutile ${TiO}_{2} (110)$