theoretical study on the interaction of o2 over the 110 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 o2 molecules with crystalline surfaces of gold (110surf0 and 110surf+1 surfaces) is investigated by using density functional theory (dft). the results showed that the interaction of o2 with au2 cluster was weak, which leads to overlapping orbitals of the 5dz2-au and the pz-o2. oxygen reacts vertically with the surface was almost similar to its reaction with the au2 cluster. however, the parallel interaction of o2 on the (110surf0) and (110surf+1) surfaces of au is stronger than the vertical interaction state. also, the interaction energy of cn- with (110surf+1) surface obtained about 13 kj/mol more than (110surf0) surface.