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Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory. / Bandura, Andrei V.; Kubicki, James D.; Sofo, Jorge O.

в: Journal of Physical Chemistry B, Том 112, № 37, 18.09.2008, стр. 11616-11624.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Bandura, AV, Kubicki, JD & Sofo, JO 2008, 'Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory', Journal of Physical Chemistry B, Том. 112, № 37, стр. 11616-11624. https://doi.org/10.1021/jp711763y

APA

Bandura, A. V., Kubicki, J. D., & Sofo, J. O. (2008). Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory. Journal of Physical Chemistry B, 112(37), 11616-11624. https://doi.org/10.1021/jp711763y

Vancouver

Bandura AV, Kubicki JD, Sofo JO. Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory. Journal of Physical Chemistry B. 2008 Сент. 18;112(37):11616-11624. https://doi.org/10.1021/jp711763y

Author

Bandura, Andrei V. ; Kubicki, James D. ; Sofo, Jorge O. / Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory. в: Journal of Physical Chemistry B. 2008 ; Том 112, № 37. стр. 11616-11624.

BibTeX

@article{3ea11fb745df4bac9f2b68641ad26c43,
title = "Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory",
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.",
author = "Bandura, {Andrei V.} and Kubicki, {James D.} and Sofo, {Jorge O.}",
year = "2008",
month = sep,
day = "18",
doi = "10.1021/jp711763y",
language = "English",
volume = "112",
pages = "11616--11624",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "37",

}

RIS

TY - JOUR

T1 - Comparisons of multilayer H2O adsorption onto the (110) surfaces of α-TiO2 and SnO2 as calculated with density functional theory

AU - Bandura, Andrei V.

AU - Kubicki, James D.

AU - Sofo, Jorge O.

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.

UR - http://www.scopus.com/inward/record.url?scp=53149114911&partnerID=8YFLogxK

U2 - 10.1021/jp711763y

DO - 10.1021/jp711763y

M3 - Article

AN - SCOPUS:53149114911

VL - 112

SP - 11616

EP - 11624

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 37

ER -

ID: 43149966