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Titanium dioxide exhibits superior photocatalytic properties, mainly occurring in liquid environments through molecular adsorptions and dissociations at the solid/liquid interface. The presence of these wet environments is often neglected when performing \textit{ab initio} calculations for the interaction between the adsorbed molecules and the TiO surface. In this study we consider two solvents, i.e. water and ethanol, and show that the proper inclusion of the wet environment in the methodological scheme is fundamental for obtaining reliable results. Our calculations are based on structure predictions at a density functional theory level for molecules interacting with the perfect and defective anatase \hkl(101) surface under both vacuum and wet conditions. A soft-sphere implicit solvation model is used to describe the polar character of the two solvents. As a result, we find that surface oxygen vacancies become …
American Chemical Society
Publication date: 
30 Dec 2019

Giuseppe Fisicaro, Simona Filice, Silvia Scalese, Giuseppe Compagnini, Riccardo Reitano, Luigi Genovese, Stefan Goedecker, Ioannis Deretzis, Antonino La Magna

Biblio References: 
The Journal of Physical Chemistry C