Theoretical Study on the Interaction of O2 over the 110 Surface of Au and Its Effect on the Reaction of CN-

Document Type : Research Article


Department of Mining Engineering, AmirKabir University of Technology, Tehran, I.R. IRAN


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.


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