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González Solveyra, E.; De La Llave, E.; Molinero, V.; Soler-Illia, G.J.A.A.; Scherlis, D.A. "Structure, dynamics, and phase behavior of water in TiO2 nanopores" (2013) Journal of Physical Chemistry C. 117(7):3527-3536
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Abstract:

Mesoporous titania is a highly studied material due to its energy and environment-related applications, which depend on its tailored surface and electronic properties. Understanding the behavior of water in titania pores is a central issue for practical purposes in photocatalysis, solar cells, bone implants, or optical sensors. In particular, the mechanisms of capillary condensation of water in titania mesopores and the organization and mobility of water as a function of pore filling fraction are not yet known. In this work, molecular dynamics simulations of water confined in TiO2-rutile pores of diameters 1.3, 2.8, and 5.1 nm were carried out at various water contents. Water density and diffusion coefficients were obtained as a function of the distance from the surface. The proximity to the interface affects density and diffusivity within a distance of around 10 Å from the walls, beyond which all properties tend to converge. The densities of the confined liquid in the 2.8 and the 5.1 nm pores decrease, respectively, 7% and 4% with respect to bulk water. This decrease causes the water translational mobility in the center of the 2.8 nm pore to be appreciably larger than in bulk. Capillary condensation takes place in equilibrium for a filling of 71% in the 2.8 nm pore and in conditions of high supersaturation in the 5.1 nm pore, at a filling of 65%. In the former case, the surface density increases uniformly with filling until condensation, whereas in the larger nanopore, a cluster of water molecules develops on a localized spot on the surface for fillings just below the transition. No phase transition is detected in the smaller pore. For all the systems studied, the first monolayer of water is strongly immobilized on the interface, thus reducing the accessible or effective diameter of the pore by around 0.6 nm. As a consequence, the behavior of water in these pores turns out to be comparable to its behavior in less hydrophilic pores of smaller size. © 2013 American Chemical Society.

Registro:

Documento: Artículo
Título:Structure, dynamics, and phase behavior of water in TiO2 nanopores
Autor:González Solveyra, E.; De La Llave, E.; Molinero, V.; Soler-Illia, G.J.A.A.; Scherlis, D.A.
Filiación:Departamento de Química Inorgánica, Analítica Y Química Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Pab II, Ciudad Universitaria, Buenos Aires C1428EHA, Argentina
Department of Chemistry, University of Utah, 315 South 1400 East, Salt Lake City, UT 84112-0850, United States
Gerencia Química Comisión Nacional de Energía Atómica, Centro Atómico Constituyentes, Av. Gral Paz 1499, San Martin, B1650KNA Buenos Aires, Argentina
Idioma: Inglés
Año:2013
Volumen:117
Número:7
Página de inicio:3527
Página de fin:3536
DOI: http://dx.doi.org/10.1021/jp308672a
Título revista:Journal of Physical Chemistry C
Título revista abreviado:J. Phys. Chem. C
ISSN:19327447
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v117_n7_p3527_GonzalezSolveyra

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Citas:

---------- APA ----------
González Solveyra, E., De La Llave, E., Molinero, V., Soler-Illia, G.J.A.A. & Scherlis, D.A. (2013) . Structure, dynamics, and phase behavior of water in TiO2 nanopores. Journal of Physical Chemistry C, 117(7), 3527-3536.
http://dx.doi.org/10.1021/jp308672a
---------- CHICAGO ----------
González Solveyra, E., De La Llave, E., Molinero, V., Soler-Illia, G.J.A.A., Scherlis, D.A. "Structure, dynamics, and phase behavior of water in TiO2 nanopores" . Journal of Physical Chemistry C 117, no. 7 (2013) : 3527-3536.
http://dx.doi.org/10.1021/jp308672a
---------- MLA ----------
González Solveyra, E., De La Llave, E., Molinero, V., Soler-Illia, G.J.A.A., Scherlis, D.A. "Structure, dynamics, and phase behavior of water in TiO2 nanopores" . Journal of Physical Chemistry C, vol. 117, no. 7, 2013, pp. 3527-3536.
http://dx.doi.org/10.1021/jp308672a
---------- VANCOUVER ----------
González Solveyra, E., De La Llave, E., Molinero, V., Soler-Illia, G.J.A.A., Scherlis, D.A. Structure, dynamics, and phase behavior of water in TiO2 nanopores. J. Phys. Chem. C. 2013;117(7):3527-3536.
http://dx.doi.org/10.1021/jp308672a