A Computational and Experimental Study on the Binding of Dithio Ligands to Sperrylite, Pentlandite, and Platinum

Abstract

This benchmark study documents a combined computational and experimental investigation into the binding of three commercial dithio collector ligands used in industrial froth flotation processes to separate high-value minerals from lower-value materials. First-principles condensed-matter simulations showed that ethyl xanthate, N,N-diethyl dithiocarbamate, and diisobutyl dithiophospinate anions all bind least strongly to the [100] Miller index plane of the platinum-containing mineral sperrylite, followed by the [111] MI surface of the mixed nickel/iron sulfide mineral pentlandite, whereas all ligands showed the strongest binding affinity to the [111] MI surface model of pure platinum. Calculations also support experimental observations that neutral ethyl xanthogen disulfide formed upon oxidation of ethyl xanthate binds much more weakly than the monomer. A monolayer of water molecules would easily be displaced from all surfaces by any of the collector ligands. The hydroxide anion was found to have binding en...