Theoretical and experimental investigation of the influence of Co and Pd on the titanium dioxide phase transition by different calcined temperature

In the paper, we have systematically studied compounds of Co/TiO2 and Co/Pd/TiO2 by sol–gel method. X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) results indicate that Co promotes the anatase to rutile phase transition, on the contrary, Pd inhibits the phase transition. In order to study the reason that Co/TiO2 and Co/Pd/TiO2 have the different phase transition temperature, ab initio calculations are used for the study of the Co/TiO2 and Co/Pd/TiO2 system. The calculation results show good agreement with the experiments.