Theoretical Study of Oxygen Adsorption on a Metal (Ni, Rh, Pd, Pt)-Doped Au(111) Surface

Elucidating the doping of transition metals with different structural units on the catalyst surface is very important for improving the catalytic performance of heterogeneous catalysts. In this work, the adsorption performance of O-2 molecules on the surface of bimetallic catalysts doped with different structural units was investigated using a density functional theory (DFT) method. The effects of different structural units on O-2 adsorption are clarified. It is concluded that among the four transition metal-doped bimetallic catalysts, when TM=Ni, the performance of O-2 adsorption is stronger than that of the other three metal-doped gold-based bimetallic catalysts. When the doped structure is a dimer, the adsorption energy after O-2 adsorption is greater than monomer and trimer doping. However, the bond length and the number of transferred electrons are lower than those after trimer doping.