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

Antonio Tilocca; Annabella Selloni

doi:10.1002/cphc.200400570

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

Antonio Tilocca, Annabella Selloni

Research output: Contribution to journal › Article › peer-review

68 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	1911-1916
Number of pages	6
Journal	ChemPhysChem
Volume	6
Issue number	9
DOIs	https://doi.org/10.1002/cphc.200400570
State	Published - Sep 5 2005

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

Keywords

Density functional calculations
Oxygen adsorption
Surface chemistry
Titanium oxide
Vacancy diffusion

Access to Document

10.1002/cphc.200400570

Cite this

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abstract = "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.",

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AB - 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.

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KW - Oxygen adsorption

KW - Surface chemistry

KW - Titanium oxide

KW - Vacancy diffusion

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