The DFT study on the inhibition mechanism of arsenopyrite by hydroxyl calcium(CaoH+)in the copper-arsenic separation process
In the flotation separation process of chalcopyrite and arsenopyrite,arsenopyrite was inevitably activated by Cu2+,and then was mixed into the copper concentrate product whose product quality was thus reduced.Lime is an effective inhibitor of arsenopyrite,with its acitve component of CaoH+.In this investigation,the inhibition mechanism of CaOH+on arsenopyrite has been analysed using the Density Dunctional Theory(DFT).The DFT calculation results show that the CaOH+can cause Cu2+leave the surface of arsenopyrite,and weaken the activation capacity of Cu2+.The lost electron pairs of Fe2+and Cu2+on the surface of arsenopyrite formed a feedback π bond with the LUMO+1 orbital of CaOH+,resulting in the reduction of the activity of Fe and Cu by CaOH+Thus,CaOH+has strong inhibiton effect on arsenopyrite.This phenomenon suggests that CaOH+could be adsorbed on the surface of arsenopyrite to achieve its inhibition effect on arsenopyrite,whether arsenopyrite was activated by Cu2+or not.
Chalcopyrite flotationinhibitor of arsenopyriteDFT theoryinhibition mechanism