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The effect of iron and copper impurities on the wettability of sphalerite (110) surface
Author(s) -
Simpson Darren J.,
Bredow Thomas,
Chandra Anand P.,
Cavallaro Giuseppe P.,
Gerson Andrea R.
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21799
Subject(s) - sphalerite , copper , adsorption , impurity , chemistry , zinc , zinc sulfide , wetting , pyrite , inorganic chemistry , dopant , sulfide minerals , copper sulfide , sulfide , surface energy , materials science , mineralogy , doping , optoelectronics , organic chemistry , composite material
The effect of impurities in the zinc sulfide mineral sphalerite on surface wettability has been investigated theoretically to shed light on previously reported conflicting results on sphalerite flotation. The effect of iron and copper impurities on the sphalerite (110) surface energy and on the water adsorption energy was calculated with the semi‐empirical method modified symmetrically orthogonalized intermediate neglect of differential overlap (MSINDO) using the cyclic cluster model. The effect of impurities or dopants on surface energies is small but significant. The surface energy increases with increasing surface iron concentration while the opposite effect is reported for increasing copper concentration. The effect on adsorption energies is much more pronounced with water clearly preferring to adsorb on an iron site followed by a zinc site, and copper site least favorable. The theoretical results indicate that a sphalerite (110) surface containing iron is more hydrophilic than the undoped zinc sulfide surface. In agreement with the literature, the surface containing copper (either naturally or by activation) is more hydrophobic than the undoped surface. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011