Journal of Physical Chemistry B, volume 109, issue 42, pages 19560-19562
Reactivity of anatase TiO(2) nanoparticles: the role of the minority (001) surface.
Publication type: Journal Article
Publication date: 2005-10-01
Journal:
Journal of Physical Chemistry B
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor: 3.3
ISSN: 15206106, 15205207
Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry
Abstract
Methanol adsorption on clean and hydrated anatase TiO(2)(001)-1 x 1 is studied using density functional theory calculations and first principles molecular dynamics simulations. It is found that (i) dissociative adsorption is favored on clean TiO(2)(001) at both low and high methanol coverages; (ii) on the partially hydrated surface, methanol dissociation is not affected by the coadsorbed water and can still occur very easily; (iii) the dissociative adsorption energy of methanol is always larger than that of water under similar conditions. This implies that water replacement by methanol is energetically favored, in agreement with recent experimental observations on colloidal anatase nanoparticles.
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Citations by publishers
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Gong X., Selloni A. Reactivity of anatase TiO(2) nanoparticles: the role of the minority (001) surface. // Journal of Physical Chemistry B. 2005. Vol. 109. No. 42. pp. 19560-19562.
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Gong X., Selloni A. Reactivity of anatase TiO(2) nanoparticles: the role of the minority (001) surface. // Journal of Physical Chemistry B. 2005. Vol. 109. No. 42. pp. 19560-19562.
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TY - JOUR
DO - 10.1021/jp055311g
UR - https://doi.org/10.1021/jp055311g
TI - Reactivity of anatase TiO(2) nanoparticles: the role of the minority (001) surface.
T2 - Journal of Physical Chemistry B
AU - Gong, Xue
AU - Selloni, Annabella
PY - 2005
DA - 2005/10/01 00:00:00
PB - American Chemical Society (ACS)
SP - 19560-19562
IS - 42
VL - 109
SN - 1520-6106
SN - 1520-5207
ER -
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@article{2005_Gong,
author = {Xue Gong and Annabella Selloni},
title = {Reactivity of anatase TiO(2) nanoparticles: the role of the minority (001) surface.},
journal = {Journal of Physical Chemistry B},
year = {2005},
volume = {109},
publisher = {American Chemical Society (ACS)},
month = {oct},
url = {https://doi.org/10.1021/jp055311g},
number = {42},
pages = {19560--19562},
doi = {10.1021/jp055311g}
}
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Gong, Xue, and Annabella Selloni. “Reactivity of anatase TiO(2) nanoparticles: the role of the minority (001) surface..” Journal of Physical Chemistry B, vol. 109, no. 42, Oct. 2005, pp. 19560-19562. https://doi.org/10.1021/jp055311g.