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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 ab initio calculations for the interaction between the adsorbed molecules and the TiO2 surface. In this study, we consider two solvents, that is, 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 (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 energetically …
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: 
Volume: 124 Issue: 4 Pages: 2406-2419
The Journal of Physical Chemistry C