Understanding the Photocatalytic Properties of Pt/CeOx /TiO2 : Structural Effects on Electronic and Optical Properties.

Ceria-titania interfaces play a crucial role in different chemical processes but are especially promising for the photocatalytic splitting of water using light in the visible wavelength region when Pt is added to the system. However, the complexity of this hierarchical structure hampers the study of the origin of its outstanding properties. In this article, the structural, electronic and optoelectronic properties of CeO2 /TiO2 systems containing 1D, 2D, and 3D particles of ceria are analyzed by means of density functional calculations. Adsorption sites and vacancy effects have been studied to model Pt adsorption. Density of states calculations and absorption spectra simulations explain the behavior of these systems. Finally, these models are used for the screening of other metals that can be combined with this heterostructure to potentially find more efficient water splitting photocatalysts.