Oxygen adsorption on pyrite (100) surface by density functional theory

Abstract

Pyrite (FeS₂) bulk and (100) surface properties and the oxygen adsorption on the surface were studied by using density functional theory methods. The results show that in the formation of FeS₂(100) surface, there exists a process of electron transfer from Fe dangling bond to S dangling bond. In this situation, surface Fe and S atoms have more ionic properties. Both Fe²⁺ and S²⁻ have high electrochemistry reduction activity, which is the base for oxygen adsorption. From the viewpoint of adsorption energy, the parallel form oxygen adsorption is in preference. The result also shows that the state of oxygen absorbed on FeS₂ surface acts as peroxides rather than O₂.

Keywords

density functional theory / FeS₂(100) surface / surface relaxation / oxygen adsorption / sulfide flotation