First-principle calculations of interaction of O2 with pyrite, marcasite and pyrrhotite surfaces
(1. College of Materials Science and Engineering, Guangxi University, Nanning 530004, China;
2. Guangxi Colleges and University Key Laboratory of Minerals Engineering,
Guangxi University, Nanning 530004, China)
2. Guangxi Colleges and University Key Laboratory of Minerals Engineering,
Guangxi University, Nanning 530004, China)
Abstract: The interaction of O2 with pyrite, marcasite and pyrrhotite surfaces was studied using first-principle calculations to obtain the oxidization mechanisms of these minerals. The results show that the adsorption energy of O2 on pyrrhotite surface is the largest, followed by that on marcasite surface and then pyrite surface. O2 molecules adsorbed on pyrite, marcasite and pyrrhotite surfaces are all dissociated. The oxygen atoms and surface atoms of pyrite, marcasite and pyrrhotite surfaces have different bonding structures. Due to more atoms on pyrrhotite and marcasite surfaces interaction with oxygen atoms, the adsorption energies of O2 on pyrrhotite and marcasite surfaces are larger than that on pyrite surface. Larger values of Mulliken populations for O-Fe bond of pyrrhotite surface result in relative larger adsorption energy compared with that on marcasite surface.
Key words: iron sulfide; O2 adsorption; surface oxidation; first-principle