O2 and vacancy diffusion on rutile(110): Pathways and electronic properties

Antonio Tilocca, Annabella Selloni

Research output: Contribution to journalArticlepeer-review

68 Scopus citations


The binding structures and diffusion pathways of molecular oxygen on a defective TiO2(110) surface are studied by means of a recently developed first-principles string molecular dynamics approach. A variety of molecular and dissociated O2 adsorption states are identified and the kinetics of their interconversion is analyzed. These results, as well as calculations of the electronic properties and of scanning tunneling microscopy (STM) images, are used to discuss recent experimental observations of the interactions between surface oxygen vacancies and the adsorbed oxygen molecule.

Original languageEnglish (US)
Pages (from-to)1911-1916
Number of pages6
Issue number9
StatePublished - Sep 5 2005

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry


  • Density functional calculations
  • Oxygen adsorption
  • Surface chemistry
  • Titanium oxide
  • Vacancy diffusion


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