XPS and ab initio calculation of surface states of sulfide minerals: pyrite, chalcopyrite and molybdenite

نویسنده

  • Ian Wark
چکیده

Sulfide minerals contain sulphur in a large variety of coordination environments. Consequently, the S 2p XPS of various mineral surface states undergo different shifts in binding energy (BE) relative to the bulk, depending on the charge distribution on the surface. This in turn depends on the number, type and position of the atoms on the fracture surface, which is determined by the fracture mechanism. We have investigated three sulfideminerals: pyrite (tetrahedrally-coordinated S), chalcopyrite (tetrahedrally-coordinated S) and molybdenite (layered structure with trigonally-coordinated S). Comparison of conventional with surface sensitive synchrotron XPS shows that the S 2p spectrum displays two additional doublets at lower BE than the bulk signal for pyrite, and one doublet each at lower and at higher BE for chalcopyrite. Each of these signals is derived from surface states. Molybdenite shows no additional states. ABE shift to lower (higher) BE suggests a charge increase (decrease) on the S atoms relative to those in the bulk because of higher (lower) charge screening. We have used ab initio density functional calculations to validate this interpretation of the experimental evidence, obtaining Mulliken population analyses for the possible fracture surfaces and comparing their charge distribution with the corresponding bulk charge distribution. Our calculations support the assignments of S 2p surface contributions as follows: the lower BE peak of chalcopyrite (160.84 eV) as under-coordinated surface S states, the higher BE peak of chalcopyrite (161.88 eV) as surface S polymers, the lowest BE peak of pyrite (161.3 eV) as surface S monomers, and the next lowest BE peak of pyrite (162.0 eV) as under-coordinated surface S dimers. The absence of any surface states in molybdenite is also confirmed by the models.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Acid leaching and dissolution of major sulphide ore minerals: processes and galvanic effects in complex systems

The kinetics and mechanisms of dissolution of the major base metal sulphide minerals, pyrite, chalcopyrite, galena and sphalerite in acidic (chloride) media have been investigated. Minerals were ground in air, then dissolved in air-equilibrated solutions at pH 2.5, while monitoring the redox potential. Solution samples were analysed by ICP-AES and HPLC, and surfaces of residual sulphides analys...

متن کامل

Temperature effects on bacterial leaching of sulfide minerals in shake flask experiments.

The microbiological leaching of a sulfide ore sample was investigated in shake flask experiments. The ore sample contained pyrite, pyrrhotite, pentlandite, sphalerite, and chalcopyrite as the main sulfide minerals. The tests were performed at eight different temperatures in the range of 4 to 37 degrees C. The primary data were used for rate constant calculations, based on kinetic equations unde...

متن کامل

Effect of Ultrasonic Pre-Treatment and Aeration on Flotation Separation of Chalcopyrite from Pyrite

In this paper, the effect of ultrasonic pre-treatment and aeration on the flotation separation of chalcopyrite from pyrite was investigated at different amounts of potassium ethyl xanthate (KEX), as a collector, and pH values. Artificially-mixed samples of chalcopyrite and pyrite were subjected to flotation studies to understand the effect of aeration with or without ultrasonic tre...

متن کامل

Density functional theory study on natural hydrophobicity of sulfide surfaces

Adsorption of water on sulfide surfaces and natural floatability of sulfide minerals were studied using density functional theory (DFT) method. All computational models were built in a vacuum environment to eliminate the effects of oxygen and other factors. H2O molecule prefers to stay with pyrite and sphalerite surfaces rather than water, whereas for galena, chalcocite, stibnite, and molybdeni...

متن کامل

ORE MINERALOGY AND POLYMETAMORPHOSED PNATURE OF THE ARCHEAN Zn-Cu-Fe MASSIVE SULFIDE DEPOSITS AT THE GARON LAKE MINE, MATAGAMI, QUEBEC, CANADA

Massive Zn-Cu-Fe sulfide deposits at the Garon Lake Mine occur in three sulfide lenses in a group of metamorphosed rhyolite crystal tuffs, metasediments and basalts. The major ore minerals are sphalerite, chalcopyrite, pyrrhotite and pyrite. Minor associated silicates are actinolite, tremolite, chlorite, albite and quartz. Rounded detrital pyrite, magnetite and chert grains and diagenetic p...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2006