Theoretical Study on the Interaction of O۲ over the ۱۱۰ Surface of Au and Its Effect on the Reaction of CN-

Cyanidation of gold depends on the amount of oxygen in the reaction medium. In this study, the interaction of O۲ molecules with crystalline surfaces of gold (۱۱۰surf۰ and ۱۱۰surf+۱ surfaces) is investigated by using density functional theory (DFT). The results showed that the interaction of O۲ with Au۲ cluster was weak, which leads to overlapping orbitals of the ۵dz۲-Au and the pz-O۲. Oxygen reacts vertically with the surface was almost similar to its reaction with the Au۲ cluster. However, the parallel interaction of O۲ on the (۱۱۰surf۰) and (۱۱۰surf+۱) surfaces of Au is stronger than the vertical interaction state. Also, the interaction energy of CN- with (۱۱۰surf+۱) surface obtained about ۱۳ kJ/mol more than (۱۱۰surf۰) surface.

کلیدواژه ها:

DFT ، Cyanide ، Gold extraction ، Simulation ، Au surface