Computational study of titania-ceria hybrid clusters for electrochemical applications

First principles calculations were carried out to investigate the electronic and optical properties with spotlight on excitation spectra and circular dichroism (CD) spectra of Ce₂O₄, Ti₂O₄ and the hybrid cluster CeTiO₄. The calculated UV/Vis spectrum and CD spectrum for Ce₂O₄ and Ti₂O₄ clusters found in respective IR and UV regions is shifted to visible region in case of the hybrid cluster. The major singlet-singlet-allowed transitions for the structures are discussed in detail. The hybrid cluster is optically active in the visible region and simultaneously contains titania’s appealing catalytic properties as well as ceria’s attractive properties for solid state electrolytes. The results point to possibility of adjustable band edges for potential applications in water splitting, coupling semiconductors applicable in dye-sensitized solar cells and other electrochemical devices.