Peroxide and superoxide states of adsorbed O2 on anatase TiO2 (101) with subsurface defects

Ulrich Aschauer; Jia Chen; Annabella Selloni

doi:10.1039/c0cp00116c

Peroxide and superoxide states of adsorbed O₂ on anatase TiO₂ (101) with subsurface defects

Ulrich Aschauer, Jia Chen, Annabella Selloni

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Abstract

Density Functional Theory (DFT) calculations within the Generalized Gradient Approximation (GGA) and the GGA + U approach are carried out to investigate the adsorption of O₂ on anatase (101) surfaces having subsurface oxygen vacancies. Our results show that O₂ adsorption is strongly enhanced at sites close to the subsurface defect, whereas dissociation is unfavorable at all sites. The adsorption is accompanied by the transfer of the defect electrons to O₂-derived electronic states in the anatase surface band gap. Peroxide species (O₂^2-, O-O = 1.48 ) are stable when the number of adsorbed O₂ molecules is less or equal the number of defects, whereas superoxide species (O₂^-, O-O = 1.33 ) become more favorable at coverages exceeding approximately 1.5 O ₂ molecules per oxygen vacancy.

Original language	English (US)
Pages (from-to)	12956-12960
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	12
Issue number	40
DOIs	https://doi.org/10.1039/c0cp00116c
State	Published - Oct 28 2010

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Peroxide and superoxide states of adsorbed O2 on anatase TiO2 (101) with subsurface defects",

abstract = "Density Functional Theory (DFT) calculations within the Generalized Gradient Approximation (GGA) and the GGA + U approach are carried out to investigate the adsorption of O2 on anatase (101) surfaces having subsurface oxygen vacancies. Our results show that O2 adsorption is strongly enhanced at sites close to the subsurface defect, whereas dissociation is unfavorable at all sites. The adsorption is accompanied by the transfer of the defect electrons to O2-derived electronic states in the anatase surface band gap. Peroxide species (O22-, O-O = 1.48 ) are stable when the number of adsorbed O2 molecules is less or equal the number of defects, whereas superoxide species (O2-, O-O = 1.33 ) become more favorable at coverages exceeding approximately 1.5 O 2 molecules per oxygen vacancy.",

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doi = "10.1039/c0cp00116c",

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T1 - Peroxide and superoxide states of adsorbed O2 on anatase TiO2 (101) with subsurface defects

AU - Aschauer, Ulrich

AU - Chen, Jia

AU - Selloni, Annabella

PY - 2010/10/28

Y1 - 2010/10/28

N2 - Density Functional Theory (DFT) calculations within the Generalized Gradient Approximation (GGA) and the GGA + U approach are carried out to investigate the adsorption of O2 on anatase (101) surfaces having subsurface oxygen vacancies. Our results show that O2 adsorption is strongly enhanced at sites close to the subsurface defect, whereas dissociation is unfavorable at all sites. The adsorption is accompanied by the transfer of the defect electrons to O2-derived electronic states in the anatase surface band gap. Peroxide species (O22-, O-O = 1.48 ) are stable when the number of adsorbed O2 molecules is less or equal the number of defects, whereas superoxide species (O2-, O-O = 1.33 ) become more favorable at coverages exceeding approximately 1.5 O 2 molecules per oxygen vacancy.

AB - Density Functional Theory (DFT) calculations within the Generalized Gradient Approximation (GGA) and the GGA + U approach are carried out to investigate the adsorption of O2 on anatase (101) surfaces having subsurface oxygen vacancies. Our results show that O2 adsorption is strongly enhanced at sites close to the subsurface defect, whereas dissociation is unfavorable at all sites. The adsorption is accompanied by the transfer of the defect electrons to O2-derived electronic states in the anatase surface band gap. Peroxide species (O22-, O-O = 1.48 ) are stable when the number of adsorbed O2 molecules is less or equal the number of defects, whereas superoxide species (O2-, O-O = 1.33 ) become more favorable at coverages exceeding approximately 1.5 O 2 molecules per oxygen vacancy.

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Peroxide and superoxide states of adsorbed O₂ on anatase TiO₂ (101) with subsurface defects

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