Zhijun Zuo

Adsorption of CO on Cu (110) and (100) surfaces using COSMO-based DFT

Density functional theory (DFT) combined with the conductor-like solvent model (COSMO) can provide valuable atomistic level insights into CO adsorption on Cu surface interactions in liquid paraffin. The objective of this research was to investigate the solvent effect of liquid paraffin. It was found that both structural parameters and relative energies are very sensitive to the COSMO solvent model. Solvent effects can improve the stability of CO adsorption on Cu (110) and (100) surfaces and the extent of CO activation.

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

Abstract The substitution/adsorption structures of Co on an anatase TiO 2 (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 TiO 2 . 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.

Effect of surface hydroxyls on DME and methanol adsorption over γ-Al(2)O(3) (hkl) surfaces and solvent effects: a density functional theory study.

Methanol and dimethyl ether (DME) adsorption over clean and hydrated γ-Al2O3(100) and (110) surfaces was studied by using density functional theory (DFT) combined with conductor-like solvent model (COSMO) in gas phase and liquid paraffin. On clean γ-Al2O3 (100) and (110) surfaces, DME and methanol preferentially interact with Al3 and Al1 of the γ-Al2O3(110) and (100) surfaces, respectively. On hydrated γ-Al2O3(100) and (110) surfaces, the OH group can influence the adsorptive behavior of DME and methanol. The Al3 and Al1 active sites of the hydrated (110) and (100) surfaces are inactivated due to hydroxyl influence, respectively. Compared to the adsorption energies of DME and methanol adsorption over the clean and hydrated (110) and (100) surfaces in gas phase and liquid paraffin, it is found that the solvent effects can slightly reduce adsorptive ability.