A Theoretical Study on the Interaction of Sulfhydryl Surfactants on Different PbS Surface Sites

As a kind of collector, Xanthates are generally used to make sulfide minerals hydrophobic in flotation process. Xanthate adsorption on a galena surface has been widely studied experimentally. In this paper, DFT methods were employed to investigate the local adsorption interactions about the collectors,such as ethyl xanthate (CH3CH2OCS2?, EO) and ethyl trithiocarbonate (CH3CH2SCS2?, ES), absorbing on two different PbS clusters. From the results, it can be easily found that, on the edge or at the apex, both collectors, with two S atoms bidentate coordinating on the clusters, have surprising interaction energies, while on the surface, its interaction is relatively weak in the form of monodentate ligand. NBO analysis results reveal that there is at least a covalence bond with sulfur atom about 10% and lead atom about 90% when the absorbed lead is on the lattice edge or at apex, but, if the absorbed lead is on the lattice surface, no covalence band would be found. Meanwhile, the S-Pb bond, formed by the absorbed Xanthate and galena lattice, seems to have much more covalence characteristic than that formed in the PbS lattice inner. Furthermore, those data also imply that the difference of the collecting effect between the EO and the ES may be not notable, because of the similar distance and the interaction energy for the same interaction mode.