A first-principle study of the effect of vacancy defects and impurities on the adsorption of O2 on sphalerite surfaces

Colloids and Surfaces A: Physicochemical and Engineering Aspects

Volumn 363, Issue 1-3, 2010, Pages 56-63

  Chen, Jianhua ^a   Chen, Ye ^a  

^a GUANGXI UNIVERSITY   (China)

Author keywords

Adsorption; Density functional theory; Impurity; Sphalerite surface; Vacancy

Indexed keywords

ADSORPTION; BEARINGS (STRUCTURAL); DENSITY FUNCTIONAL THEORY; ELECTRONS; IMPURITIES; MANGANESE; MANGANESE COMPOUNDS; ORBITAL TRANSFER; OXIDATION; OXYGEN; VACANCIES; ZINC; ZINC SULFIDE;

ADSORPTION DENSITIES; ADSORPTION ENERGIES; ANTIBONDING ORBITAL; BEARING SURFACES; CD ATOM; CD IMPURITIES; CU ATOMS; D ORBITALS; FE-BEARING SPHALERITES; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLE STUDY; IMPURITY ATOMS; OXYGEN MOLECULE; SURFACE VACANCIES; VACANCY DEFECTS; ZN ATOMS;

ATOMS;

CADMIUM; COPPER; IRON; MANGANESE; OXYGEN; ZINC; ZINC SULFIDE;

ADSORPTION; ARTICLE; ATOMIC PARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPUTER SIMULATION; CONTROLLED STUDY; ELECTRON TRANSPORT; FLOTATION; MATHEMATICAL MODEL; OXIDATION; PHYSICAL CHEMISTRY; PRIORITY JOURNAL; SURFACE PROPERTY;

EID: 77953119907     PISSN: 09277757     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.colsurfa.2010.04.013     Document Type: Article

References (23)

1. Wills B.A., Napier-Munn T. Mineral Processing Technology 2006, Elsevier Science & Technology Books, pp. 267-268.
2. Chandra A.P., Gerson A.R. A review of the fundamental studies of the copper activation mechanisms for selective flotation of the sulfide minerals, sphalerite and pyrite. Adv. Colloid Interface Sci. 2009, 145:97-110.
3. Buckley A.N., Hamilton I.C., Woods R. Investigation of the surface oxidation of sulfide minerals by linear potential sweep voltammetry and x-ray photoelectron spectroscopy. Developments in Mineral Processing 6, Flotation of Sulfide Minerals 1985, pp. 41-60.
4. Bogdanov O.S., Podnek A.K., Yanis N.A., Maksimov I.I. Theory and Technology of Ores Flotation 1990, Nedra, Moscow, p. 363.
5. Richardson P.E., O'Dell C.S. Semiconducting characteristics of galena electrodes relationship to mineral flotation. J. Electrochem. Soc.: Electrochem. Sci. Technol. 1985, 132:1350-1356.
6. Abramov A.A., Avdohin V.M. Oxidation of Sulfide Minerals in Beneficiations Processes 1997, Gordon and Breach Science Publishers, Amsterdam.
7. Lepetit P., Bente K., Doering T., Luckhaus S. Crystal chemistry of Fe-containing sphalerites. Phys. Chem. Miner. 2003, 30:185-191.
8. Beaudoin G. Acicular sphalerite enriched in Ag, Sb, and Cu embedded within color-banded sphalerite from the Kokanee Range British Columbia, Canada. Can. Mineral. 2000, 38:1387-1389.
9. Lee J.W., Cho K., Kim H., Kim J.H., Park B., Noh T., Kim S.H., Kim S. Photoluminescence characteristics of Mn- and Pr-doped ZnS nanoparticles optically annealed with UV illumination. Jpn. J. Appl. Phys. 2005, 44:7694-7697.
10. 2+. J. Phys. Chem. Solids 2003, 64:155-158.
11. Vol'kenshtein F.F. Physico-Chemistry of the Semiconductors Surface 1973, Nauka, Moscow, p. 400 (in Russian).
12. Payne M.C., Teter M.P., Allan D.C., Arias T.A., Joannopoulos J.D. Iterative minimization techniques for ab initio total energy calculation: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 1992, 64:1045-1097.
13. Perdew J., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
14. Perdew J.P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 1992, 45:13244-13249.
15. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990, 41:7892-7895.
16. Monkhorst H.J., Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13:5188-5192.
17. Balaz P., Bastl Z., Briancin J., Ebert I., Lipka J. Surface and bulk properties of mechanically activated zinc sulphide. J. Mater. Sci. 1992, 27:653-657.
18. Duke C.B. Atomic and electronic-structure of tetrahedrally coordinated compound semiconductor interfaces. J. Vac. Sci. Technol. 1988, 6:1957-1962.
19. Lide D.R. Handbook of Chemistry and Physics 2001, CRC Press, Boca Raton.
20. Duke C.B., Wang Y.R. Surface structure and bonding of cleavage faces of tetrahedrally coordinated II-IV compounds. J. Vac. Sci. Technol. B 1988, 6:1440-1443.
21. Harmer S.L., Goncharova L.V., Kolarova R., Lennard W.N. Surface structure of sphalerite studied by medium energy ion scattering and XPS. Surf. Sci. 2007, 601:352-361.
22. 2+ species. Phys. Chem. Miner. 2003, 30:69-75.
23. 2 (100) and (110) surfaces. Surf. Sci. 2002, 513:511-524.