A DFT study on the interaction of Co with an anatase TiO2 (001)-(1×4) surface

The substitution/adsorption structures of Co on an anatase TiO2 (001)-(1×4) surface are investigated using the DFT/local density approximation (LDA) method. Theoretical calculation shows that the Co ion prefers to be adsorbed on the surface of anatase TiO2. The density of states (DOS) analysis finds that the Co 3dis located mainly in the energy gap region. The Co 3dpartial density of states (PDOS) indicates that there is a substantial degree of hybridization between O 2s and Co3din valence band (VB) regions in the substitution models. The conclusion is that the mode of substitution is more active when the catalyst is a higher-energy surface.