Density functional theory study of chalcopyrite and pyrite surfaces for design of flotation reagents, D. Kumar, S.G. Srinivasan, V. Jain, and B. Rai

Chalcopyrite and pyrite are among the major gold bearing minerals in the world. The gold content in chalcopyrite and pyrite varies from 0.02 to 200 ppm and 0.01 to 20 ppm, respectively. Apart from gold, chalcopyrite is also the primary source of copper. Thus, the recovery of gold and copper are often associated with the recovery of chalcopyrite and pyrite. Flotation is one of the most successful methods applied to beneficiate chalcopyrite and pyrite. The success of a flotation process depends on an appropriate choice of the flotation collector used to achieve the desired selectivity. A thorough understanding of the atomic structure of the predominantly exposed mineral surfaces can immensely aid in developing highly selective collectors that can exploit both the physical and chemical characteristics of these surfaces. In the present study, density functional theory calculations within the plane wave framework are used to understand the surface structure and reconstruction of the most stable chalcopyrite (001), (100), (110) and (112) and most stable pyrite (100) surfaces. The chalcopyrite (001) and (100) metal-terminated surfaces undergo significant reconstruction and result in metal-metal bond formation in the sub-surface layer while the surface layer is replaced by S-atoms. On the other hand, the (001) and (100) S-terminated surfaces show S—S disulfide bond formation upon relaxation, which are consistent with literature reports. The chalcopyrite (110), (112) surfaces and pyrite (100) surface undergo rearrangement, but no reconstructions in terms of metal-metal or disulfide bond formation are observed on these surfaces. Keywords: DFT, surface reconstruction, pyrite, chalcopyrite, adsorption