Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory

Andrei V. Bandura; James D. Kubicki; Jorge Osvaldo Sofo

doi:10.1021/jp711763y

Comparisons of multilayer H₂O adsorption onto the (110) surfaces of α-TiO₂ and SnO₂ as calculated with density functional theory

Andrei V. Bandura, James D. Kubicki, Jorge Osvaldo Sofo

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

88 Scopus citations

Abstract

Mono- and bilayer adsorption of H₂O molecules on TiO₂ and SnO₂ (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H₂O interaction with TiO₂ and SnO₂ surfaces. The important role of the bridging oxygen in the H₂O dissociation process is discussed. The influence of the second layer of H₂O molecules on relaxation of the surface atoms was estimated.

Original language	English (US)
Pages (from-to)	11616-11624
Number of pages	9
Journal	Journal of Physical Chemistry B
Volume	112
Issue number	37
DOIs	https://doi.org/10.1021/jp711763y
State	Published - Sep 18 2008

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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abstract = "Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.",

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AU - Bandura, Andrei V.

AU - Kubicki, James D.

AU - Sofo, Jorge Osvaldo

PY - 2008/9/18

Y1 - 2008/9/18

N2 - Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.

AB - Mono- and bilayer adsorption of H2O molecules on TiO2 and SnO2 (110) surfaces has been investigated using static planewave density functional theory (PW DFT) simulations. Potential energies and structures were calculated for the associative, mixed, and dissociative adsorption states. The DOS of the bare and hydrated surfaces has been used for the analysis of the difference between the H2O interaction with TiO2 and SnO2 surfaces. The important role of the bridging oxygen in the H2O dissociation process is discussed. The influence of the second layer of H2O molecules on relaxation of the surface atoms was estimated.

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Comparisons of multilayer H₂O adsorption onto the (110) surfaces of α-TiO₂ and SnO₂ as calculated with density functional theory

Abstract

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