Reactivity of ideal and defected rutile TiO2 (110) surface with oxygen

F. M. Hossain; G. E. Murch; L. R. Sheppard; Janusz Nowotny

doi:10.1179/174367607X156052

Reactivity of ideal and defected rutile TiO₂ (110) surface with oxygen

F. M. Hossain, G. E. Murch, L. R. Sheppard, Janusz Nowotny

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

10 Citations (Scopus)

Abstract

First principles pseudopotential density functional calculations have been performed to investigate the reactivity of O₂ on ideal and defected surface of rutile TiO₂ (110). All ionic positions are allowed to relax on slab geometry with periodic boundary conditions. The results reveal that both the molecular and dissociated adsorption of O₂ is most favourable on a defective surface in the presence of titanium vacancy and a substantial change in surface relaxation was observed. This remarkable surface ionic displacement and titanium vacancy induced acceptor-like environment favoured in stable adsorption of oxygen for both molecular and dissociated states. The least favourable adsorption or no adsorption of O₂ is observed on an ideal surface.

Original language	English
Pages (from-to)	95-100
Number of pages	6
Journal	Advances in Applied Ceramics
Volume	106
Issue number	1-2
DOIs	https://doi.org/10.1179/174367607X156052
Publication status	Published - Feb 2007
Externally published	Yes

Keywords

Adsorption
Defect
Oxygen
Surface
Titanium dioxide

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10.1179/174367607X156052

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title = "Reactivity of ideal and defected rutile TiO2 (110) surface with oxygen",

abstract = "First principles pseudopotential density functional calculations have been performed to investigate the reactivity of O2 on ideal and defected surface of rutile TiO2 (110). All ionic positions are allowed to relax on slab geometry with periodic boundary conditions. The results reveal that both the molecular and dissociated adsorption of O2 is most favourable on a defective surface in the presence of titanium vacancy and a substantial change in surface relaxation was observed. This remarkable surface ionic displacement and titanium vacancy induced acceptor-like environment favoured in stable adsorption of oxygen for both molecular and dissociated states. The least favourable adsorption or no adsorption of O2 is observed on an ideal surface.",

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AU - Hossain, F. M.

AU - Murch, G. E.

AU - Sheppard, L. R.

AU - Nowotny, Janusz

PY - 2007/2

Y1 - 2007/2

N2 - First principles pseudopotential density functional calculations have been performed to investigate the reactivity of O2 on ideal and defected surface of rutile TiO2 (110). All ionic positions are allowed to relax on slab geometry with periodic boundary conditions. The results reveal that both the molecular and dissociated adsorption of O2 is most favourable on a defective surface in the presence of titanium vacancy and a substantial change in surface relaxation was observed. This remarkable surface ionic displacement and titanium vacancy induced acceptor-like environment favoured in stable adsorption of oxygen for both molecular and dissociated states. The least favourable adsorption or no adsorption of O2 is observed on an ideal surface.

AB - First principles pseudopotential density functional calculations have been performed to investigate the reactivity of O2 on ideal and defected surface of rutile TiO2 (110). All ionic positions are allowed to relax on slab geometry with periodic boundary conditions. The results reveal that both the molecular and dissociated adsorption of O2 is most favourable on a defective surface in the presence of titanium vacancy and a substantial change in surface relaxation was observed. This remarkable surface ionic displacement and titanium vacancy induced acceptor-like environment favoured in stable adsorption of oxygen for both molecular and dissociated states. The least favourable adsorption or no adsorption of O2 is observed on an ideal surface.

KW - Adsorption

KW - Defect

KW - Oxygen

KW - Surface

KW - Titanium dioxide

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SP - 95

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JO - Advances in Applied Ceramics

JF - Advances in Applied Ceramics

IS - 1-2

ER -

Reactivity of ideal and defected rutile TiO₂ (110) surface with oxygen

Abstract

Keywords

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