A density functional theory study of the noble metal adsorption on the CeO2（111） surface
贵金属原子在CeO2(111)表面吸附的密度泛函理论研究

Adsorption behaviors of four typical noble metals(Au,Pd,Pt,and Rh) on the CeO2(111) surface were systematically investigated by using density functional theory method.The results indicated that Au prefers to be adsorbed on the atop site,while Pd and Pt on the O-bridge site.Rh adsorbed on the 3-fold hollow site is the most stable configurations.When the noble metals are adsorbed on the atop site,the adsorption strength is in the order of Pt > Rh > Pd > Au.New electronic peaks are present between the Ce 4f and O 2p peaks when Pd,Pt,and Rh atoms are adsorbed on the CeO2(111) surface,while no peak is found for the adsorption of Au;the d electronic peak of Au overlaps with the O 2p peaks at-4 to-1 eV.According to the density of states(DOS) analysis,when Au is adsorbed on the atop site,Pd and Pt on the bridge site,and Rh on the 3-fold hollow site,their interactions with surface oxygen atoms on the CeO2(111) surface are stronger than other configurations,which is in good agreement with the results of Bader charge population.