Theoretical and experimental investigation of the influence of Co content on the titanium dioxide phase transition

We have systematically studied compounds of Co/ TiO2 by the sol–gel method. X-ray diffraction result indicates that Co influences the anatase to rutile phase transition. In addition, the higher the content of Co, the higher the intensity of rutile peaks. In order to study the reason Co promotes phase transition from metastable anatase to rutile, first-principles methods are used to study the Co/ TiO2 system. The calculation results showed good agreement with the experiments.