The surface properties of sphalerite （ZnS） were theoretically investigated using first principle calculations based on the density functional theory （DFT）. DFT results indicate that both the （110） and the （220...The surface properties of sphalerite （ZnS） were theoretically investigated using first principle calculations based on the density functional theory （DFT）. DFT results indicate that both the （110） and the （220） surfaces of sphalerite undergo surface atom relaxation after geometry optimization, which results in a considerable distortion of the surface region. In the normal direction, i.e., perpendicular to the sur- face, S atoms in the first surface layer move outward from the bulk （dl）, whereas Zn atoms move toward the bulk （d2）, forming an S-enriched surface. The values of these displacements are 0.003 nm for dl and 0.021 nm for d2 on the （110） surface, and 0.002 nm for dl and 0.011 nm for d2 on the （220） surface. Such a relaxation process is visually interpreted through the qualitative analysis of molecular mechanics. X-ray photoelectron spectroscopic （XPS） analysis provides the evidence for the S-enriched surface. A polysulphide （S n^2- ） surface layer with a bind- ing energy of 163.21 eV is formed on the surface of sphalerite after its grinding under ambient atmosphere. This S-enriched surface and the S 2- surface layer have important influence on the flotation properties ofsphalerite. Keywords：展开更多
Thermodynamic analysis of refractory siderite ore during carbothermic reduction was conducted. Micro- structure characteristics and phase transformation of siderite ore during sodium-carbonate-added catalyzing carboth...Thermodynamic analysis of refractory siderite ore during carbothermic reduction was conducted. Micro- structure characteristics and phase transformation of siderite ore during sodium-carbonate-added catalyzing carboth- ermic reduction were investigated. X-ray diffraction （XRD）, scanning electron microscopy and energy-dispersive analysis of X rays were used to characterize the reduced samples. Results indicate that the solid reaction between FeO and SiO2 is inevitable during carbothermic reduction and the formation of fayalite is the main hindrance to the rapid reduction of siderite. The phase transformation of present siderite ore can be described as： siderite-magnetite-metallic iron, complying with the formation of abundant fayalite. Improving the reduction temperature （-1050 -C ） and duration is helpful for the formation and aggregation of metallic iron. The iron particle size in the reduced ore was below 20 l-m, and fayalite was abundant in the absence of sodium carbonate. With 5% Na2CO3 addition, the iron particle size in the reduced ore was generally above 50μm, and the diffraction intensity associated with metallic iron in the XRD pattern increased. The Na2O formed from the dissociation of Na2 CO3 can catalyze the carbothermie reduction of the siderite. This catalytic activity may be mainly caused by an increase in the reducing reaction activity of FeO.展开更多
基金supported by the Key Program of the National Natural Science Foundation of China (No.u0837602)the Analysis Testing Foundation of Kunming University of Science and Technology (No.2010-303)
文摘The surface properties of sphalerite （ZnS） were theoretically investigated using first principle calculations based on the density functional theory （DFT）. DFT results indicate that both the （110） and the （220） surfaces of sphalerite undergo surface atom relaxation after geometry optimization, which results in a considerable distortion of the surface region. In the normal direction, i.e., perpendicular to the sur- face, S atoms in the first surface layer move outward from the bulk （dl）, whereas Zn atoms move toward the bulk （d2）, forming an S-enriched surface. The values of these displacements are 0.003 nm for dl and 0.021 nm for d2 on the （110） surface, and 0.002 nm for dl and 0.011 nm for d2 on the （220） surface. Such a relaxation process is visually interpreted through the qualitative analysis of molecular mechanics. X-ray photoelectron spectroscopic （XPS） analysis provides the evidence for the S-enriched surface. A polysulphide （S n^2- ） surface layer with a bind- ing energy of 163.21 eV is formed on the surface of sphalerite after its grinding under ambient atmosphere. This S-enriched surface and the S 2- surface layer have important influence on the flotation properties ofsphalerite. Keywords：
基金Sponsored by National Science Foundation for Young Scientists of China(51404118)Yunnan Province Science Youth Experts Fund of China(2012FD012)Yunnan Province Department of Education Fund of China(2012Y530)
文摘Thermodynamic analysis of refractory siderite ore during carbothermic reduction was conducted. Micro- structure characteristics and phase transformation of siderite ore during sodium-carbonate-added catalyzing carboth- ermic reduction were investigated. X-ray diffraction （XRD）, scanning electron microscopy and energy-dispersive analysis of X rays were used to characterize the reduced samples. Results indicate that the solid reaction between FeO and SiO2 is inevitable during carbothermic reduction and the formation of fayalite is the main hindrance to the rapid reduction of siderite. The phase transformation of present siderite ore can be described as： siderite-magnetite-metallic iron, complying with the formation of abundant fayalite. Improving the reduction temperature （-1050 -C ） and duration is helpful for the formation and aggregation of metallic iron. The iron particle size in the reduced ore was below 20 l-m, and fayalite was abundant in the absence of sodium carbonate. With 5% Na2CO3 addition, the iron particle size in the reduced ore was generally above 50μm, and the diffraction intensity associated with metallic iron in the XRD pattern increased. The Na2O formed from the dissociation of Na2 CO3 can catalyze the carbothermie reduction of the siderite. This catalytic activity may be mainly caused by an increase in the reducing reaction activity of FeO.
