Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase

Antonio Tilocca; Annabella Selloni

doi:10.1063/1.1607306

Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO₂-anatase

Antonio Tilocca, Annabella Selloni

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134 Scopus citations

Abstract

The dissociation pathway of a water molecule adsorbed close to a low-coordinated defect site on the TiO₂ anatase (101) surface was elucidated via first principles molecular-dymamics simulations. It was found that the dissociation does not follow a direct pathway.

Original language	English (US)
Pages (from-to)	7445-7450
Number of pages	6
Journal	Journal of Chemical Physics
Volume	119
Issue number	14
DOIs	https://doi.org/10.1063/1.1607306
State	Published - Oct 8 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase",

abstract = "The dissociation pathway of a water molecule adsorbed close to a low-coordinated defect site on the TiO2 anatase (101) surface was elucidated via first principles molecular-dymamics simulations. It was found that the dissociation does not follow a direct pathway.",

author = "Antonio Tilocca and Annabella Selloni",

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AU - Tilocca, Antonio

AU - Selloni, Annabella

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Y1 - 2003/10/8

N2 - The dissociation pathway of a water molecule adsorbed close to a low-coordinated defect site on the TiO2 anatase (101) surface was elucidated via first principles molecular-dymamics simulations. It was found that the dissociation does not follow a direct pathway.

AB - The dissociation pathway of a water molecule adsorbed close to a low-coordinated defect site on the TiO2 anatase (101) surface was elucidated via first principles molecular-dymamics simulations. It was found that the dissociation does not follow a direct pathway.

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JF - Journal of Chemical Physics

IS - 14

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Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO₂-anatase

Abstract

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