Structure and energetics of water adsorbed at TiO2 anatase \(101\) and \(001\) surfaces

A. Vittadini; A. Selloni; F. P. Rotzinger; M. Grätzel

doi:10.1103/PhysRevLett.81.2954

Structure and energetics of water adsorbed at TiO₂ anatase \(101\) and \(001\) surfaces

A. Vittadini, A. Selloni, F. P. Rotzinger, M. Grätzel

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Abstract

We present density functional calculations of H₂O interacting with the (101) and (001) surfaces of TiO₂ anatase at various coverages θ. On the (101) surface, nondissociative molecular adsorption at fivefold coordinated Ti sites is favored at both low and monolayer coverage. On the (001) surface, for θ≤0.5, H₂O is adsorbed dissociatively, with an adsorption energy ΔH_{H, OH}∼1.6 eV. At θ = 1, H₂O can be adsorbed molecularly (ΔH_H₂O = 0.82eV/molecule), but a state with half of the H₂O adsorbed dissociatively and the other half H bonded in a “second layer” is energetically more favorable. These results are discussed in the context of the available experimental information.

Original language	English (US)
Pages (from-to)	2954-2957
Number of pages	4
Journal	Physical review letters
Volume	81
Issue number	14
DOIs	https://doi.org/10.1103/PhysRevLett.81.2954
State	Published - Oct 5 1998
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1103/PhysRevLett.81.2954

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title = "Structure and energetics of water adsorbed at TiO2 anatase \textbackslash{}(101\textbackslash{}) and \textbackslash{}(001\textbackslash{}) surfaces",

abstract = "We present density functional calculations of H2O interacting with the (101) and (001) surfaces of TiO2 anatase at various coverages θ. On the (101) surface, nondissociative molecular adsorption at fivefold coordinated Ti sites is favored at both low and monolayer coverage. On the (001) surface, for θ≤0.5, H2O is adsorbed dissociatively, with an adsorption energy ΔHH, OH∼1.6 eV. At θ = 1, H2O can be adsorbed molecularly (ΔHH2O = 0.82eV/molecule), but a state with half of the H2O adsorbed dissociatively and the other half H bonded in a “second layer” is energetically more favorable. These results are discussed in the context of the available experimental information.",

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T1 - Structure and energetics of water adsorbed at TiO2 anatase \(101\) and \(001\) surfaces

AU - Vittadini, A.

AU - Selloni, A.

AU - Rotzinger, F. P.

AU - Grätzel, M.

PY - 1998/10/5

Y1 - 1998/10/5

N2 - We present density functional calculations of H2O interacting with the (101) and (001) surfaces of TiO2 anatase at various coverages θ. On the (101) surface, nondissociative molecular adsorption at fivefold coordinated Ti sites is favored at both low and monolayer coverage. On the (001) surface, for θ≤0.5, H2O is adsorbed dissociatively, with an adsorption energy ΔHH, OH∼1.6 eV. At θ = 1, H2O can be adsorbed molecularly (ΔHH2O = 0.82eV/molecule), but a state with half of the H2O adsorbed dissociatively and the other half H bonded in a “second layer” is energetically more favorable. These results are discussed in the context of the available experimental information.

AB - We present density functional calculations of H2O interacting with the (101) and (001) surfaces of TiO2 anatase at various coverages θ. On the (101) surface, nondissociative molecular adsorption at fivefold coordinated Ti sites is favored at both low and monolayer coverage. On the (001) surface, for θ≤0.5, H2O is adsorbed dissociatively, with an adsorption energy ΔHH, OH∼1.6 eV. At θ = 1, H2O can be adsorbed molecularly (ΔHH2O = 0.82eV/molecule), but a state with half of the H2O adsorbed dissociatively and the other half H bonded in a “second layer” is energetically more favorable. These results are discussed in the context of the available experimental information.

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DO - 10.1103/PhysRevLett.81.2954

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JO - Physical review letters

JF - Physical review letters

IS - 14

ER -

Structure and energetics of water adsorbed at TiO₂ anatase \(101\) and \(001\) surfaces

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