Computational simulation of adsorption and thermodynamic study of xanthate, dithiophosphate and dithiocarbamate on galena and pyrite surfaces

• Published in: Minerals engineering Vol. 46-47; pp. 136 - 143
• Main Authors: Chen, Jianhua, Lan, Lihong, Chen, Ye
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2013
• Subjects: Collector adsorption; Computational simulation; DFT; Microcalorimetry; DFT; Microcalorimetry; Computational simulation; Collector adsorption
• ISSN: 0892-6875; 1872-9444
• DOI: 10.1016/j.mineng.2013.03.015

•The differences of xanthate, dithiophosphate (DTP) and dithiocarbamate (DTC) adsorption on PbS and FeS2 have been discussed.•PbS and FeS2 surfaces vary in the surface coordination, Mulliken charge and the density of states (DOSs).•In contrast with DTC, the DOS of xanthate and DTP change more obviously on FeS2 surface than on PbS surface.•Thermodynamics and kinetics results show that the adsorption behaviors of xanthate on PbS and FeS2 surfaces are similar.•Thermodynamics and kinetics parameters for DTC and DTP differ greatly at the two mineral surfaces. Computer modeling and the microcalorimetry method were employed to investigate the adsorption of xanthate, dithiophosphate (DTP) and dithiocarbamate (DTC) on the galena and pyrite surfaces. The calculated results show that the pyrite surface undergoes greater relaxation than galena, while galena has a more electronegative surface than pyrite. The pyrite Fe atom is more active than the galena Pb atom. The simulations of adsorption show that the adsorbates coordinate mainly to the surfaces through interaction between their S atoms with the surface Pb or Fe atoms. The analysis of the density of states (DOSs) suggests that the adsorption of xanthate on the pyrite surface is stronger than that on the galena surface, while that of DTP and DTC are stronger on the galena surface than on the pyrite surface. The heat of adsorption and kinetics parameters of DTC and DTP at the galena and pyrite surfaces differ greatly, suggesting that DTC and DTP exhibit good selectivity in the separation of pyrite and galena, while these two parameters for xanthate at the two minerals differ little, indicating the poor selectivity of xanthate.