Valeh Aghazadeh - Mineral Processing, Department of Mining Engineering, Sahand University of Technology, Tabriz, Iran
Bahram Rezai - Mineral Processing, Department of Mining Engineering, AmirKabir University of Technology, Tehran, Iran
Hossein Nourmohamadi - Mineral Processing, Department of Mining Engineering, AmirKabir University of Technology, Tehran, Iran

As a heterogeneous catalyst, Pyrite increases chalcopyrite oxidation by creating more cathodic points and enhancing electron transfer to ferric (Fe۳+) ions. In this study, the interaction of ferric ions with ۱۰۰, ۱۱۰ pyrite surfaces and ۰۰۱-S, M (M= Cu and Fe) chalcopyrite surfaces was investigated using the Density functional theory (DFT) method and Material Studio software. The results showed that Fe۳+ ion reacted well with the desired surfaces, and free energies were negative in the ۲۵-۲۷۵ °C temperature range, and interaction enthalpy increased linearly with increasing temperature. However, the two surfaces of ۱۱۰ pyrite and ۰۰۱-S chalcopyrite were more active than other surfaces, and a stronger reaction occurred between the ferric ion and that surfaces. Also, due to the strong metal-sulfur bond, the free energy of ferric ion interaction with the ۰۰۱-M surface of chalcopyrite increased by increasing temperature. However, on the other surfaces, free energy was reduced in the presence of sulfur atoms.

Thermodynamic, Sulfide, Pyrite, Chalcopyrite, Ferric Ion, Density functional theory