The oxidation of chalcopyrite, CuFeS, is still not well understood and relevant in the context of the hydrometallurgical extraction of copper. Herein, we used DFT calculations within the periodic boundary conditions formalism to study the adsorption of O and [Fe(HO)(OH)] molecules on the (001) and (112) surfaces of CuFeS. The O molecule adsorbs strongly by a dissociative pathway at sulfur atoms on the (001) surface with an adsorption energy of - 76.5 kcal mol. The surface is chemically modified forming SO groups, in which the S-O bond length is calculated to be 1.47 and 1.54 Å. PDOS and Löwdin charges analyses indicate the oxidation of the sulfur atoms on the surface. We tested different adsorption modes of [Fe(HO)(OH)], and a bidantade coordination with the O-Fe and Fe-S bond lengths of 2.02 and 2.47 Å is the most favorable with an adsorption energy of - 18.8 kcal mol on the (001) surface. Adsorptions of each species are also observed on the (112) surface, but they are weaker than those observed on the (001) surface.
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