Speaker
Dr
Peace Mkhonto
(University of Limpopo)
Description
Ab-initio density functional theory was employed to investigate the interaction of thiol collectors on the nickel-rich pentlandite Fe4Ni5S8 (110) surface, in order to establish an insight into the collecting performances of SEX, SIBX and DEDTP collectors during flotation. The HOMO and LUMO energies of the three collectors were computed from DMol3 and revealed that SIBX had the strongest ability to donate electrons, while DEDTP accept electrons. We observed that the collecting strength of DEDTP on the nickel-rich pentlandite mineral (110) surface is mostly preferred amongst the three collectors. In addition, we observed that the Fe atoms had the strongest adsorption than Ni atoms. The calculated Bader charges showed that SEX and SIBX behaves as electron donor while the DEDTP as electron acceptor. This was also confirmed by the charge density difference, which showed charge accumulation on metals and charge depletion on S atoms of the collectors. Interestingly, we observed a charge accumulation at the internuclear region between the adsorbed metal and S atoms of collector. This indicated that some charges are localised in this region forming a normal covalent bond for DEDTP and back donation covalent bond for SEX and SIBX. The PDOS for the adsorbed system showed that the 3p-orbital HOMO peak is reduced near the EF, suggesting a strong interaction between the S of collectors and the Fe/Ni atoms.
Apply to be<br> considered for a student <br> award (Yes / No)?
No
Main supervisor (name and email)<br>and his / her institution
Phuti E. Ngoeope
phuti.ngoepe@ul.ac.za
University of Limpopo
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
N/A
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?
Yes
Primary author
Dr
Peace Mkhonto
(University of Limpopo)
Co-author
Prof.
Hasani Chauke
(University of Limpopo)
