Abstract
TiO 2 anatase (001) surface has been indicated for many years as a potential system for water dissociation and hydrogen production. Surface reconstruction periodicity of TiO 2 anatase (001) in water is revised on the basis of the new water induced reconstruction model that accounts for dissociative water adsorption in the first monolayer and self-assembling of surface hydroxyls. The study has been performed in the context of first principles total energy calculations on the basis of state of the art Density Functional Theory. Different surface periodical structures have been studied and compared in terms of residual surface stress and surface reactivity. While a preference seems to emerge for the (2 × 3) surface reconstruction, there are indications that this configuration might not occur spontaneously in bulk water.
Highlights
Bulk TiO2 and TiO2 surfaces of the various crystal phases are being considered since many years for a variety of applications with special mention to environment-and energy-related applications, such as the photo-decomposition of organic pollutants, solar cells, and solar-hydrogen production [1,2,3]
All the mentioned systems and problems require the knowledge of the surface-water interaction processes because they imply the usage of either nano-sized TiO2 or TiO2 surfaces in water
Because the aim of the present article is to give a deeper insight to the water induced surface reconstruction periodicity and to the relevant water adsorption energy values, we have adopted different supercell sizes depending on the periodical ridge-terrace geometry investigated, namely
Summary
Bulk TiO2 and TiO2 surfaces of the various crystal phases (anatase, rutile, and brookite) are being considered since many years for a variety of applications with special mention to environment-and energy-related applications, such as the photo-decomposition of organic pollutants, solar cells, and solar-hydrogen production [1,2,3]. All the mentioned systems and problems require the knowledge of the surface-water interaction processes because they imply the usage of either nano-sized TiO2 or TiO2 surfaces in water. For this reason, the atomistic scale characterization and modeling of the TiO2 -water interface is being studied intensively [5,6,7,8]. The metastable anatase form is known to be photo-catalytically more active than the ground state rutile phase, and becomes the most stable phase at the nano-scale. This is why the anatase is increasingly considered. Recent results have reported on the successful synthesis of TiO2 particles with minority facets [15,16,17]
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