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 p...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 3d is located mainly in the energy gap region. The Co 3d partial density of states （PDOS） indicates that there is a substantial degree of hybridization between O 2s and Co 3d in 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.展开更多
基金This work was supported by the National Natural Science Foundation of China (Grant No.20676087) the National Basic Research Program of China(Grant No 2005CB221204)
文摘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 3d is located mainly in the energy gap region. The Co 3d partial density of states （PDOS） indicates that there is a substantial degree of hybridization between O 2s and Co 3d in 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.
