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Appl. Sci. 2018, 8(12), 2522; https://doi.org/10.3390/app8122522

A Deeper Insight on the Stability of Water-Induced Reconstruction of Anatase (001) Surface

1
Dipartimento di Scienze di Base e Applicate per l’Ingegneria, University of Rome “La Sapienza”, Via A. Scarpa 14–16, 00161 Rome, Italy
2
Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany
*
Author to whom correspondence should be addressed.
Received: 28 November 2018 / Revised: 3 December 2018 / Accepted: 4 December 2018 / Published: 6 December 2018
(This article belongs to the Special Issue Nanocharacterization and Innovation at Nanoscale)
PDF [4885 KB, uploaded 6 December 2018]

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.
Keywords: density functional theory; surface reconstruction; water adsorption; anatase density functional theory; surface reconstruction; water adsorption; anatase
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Zollo, G.; Vitale, E. A Deeper Insight on the Stability of Water-Induced Reconstruction of Anatase (001) Surface. Appl. Sci. 2018, 8, 2522.

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