Ab initio Studies of O2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface
AbstractAb initio density functional theory was used to investigate the adsorption of oxygen molecule on the nickel-rich pentlandite (110) surface, which is important for mineral extraction. The three most reactive adsorption sites: Fe-top, Ni-top, and fcc-hollow have been considered. Firstly, the non-adsorbed pentlandite surface reflects the Ni atoms relaxing inwards. Consequently, their electronic structure showed high Fe 3d-orbital contribution than the Ni 3d-orbitals at the EF (indicating that the Fe atoms are more reactive than Ni). Secondly, the O2-adsorbed surface predicted lowest adsorption energy for Fe-top (-1.902 eV), as a more spontaneous reaction is likely to occur than on fcc-hollow (-1.891 eV) and Ni-top (-0.040 eV) sites, suggesting Fe preferential oxidation. The density of states indicates that the O2 show prevalence of electrons in the πp* antibonding orbitals, and are reduced to zero states at the valence band on metal-bonded oxygen (O1). The πp* orbital is observed to reside just above the EF for Fe-top and fcc-hollow site, while on Ni-top is half-occupied for both metal-bonded oxygen (O1) and terminal oxygen (O2). Finally, the isosurface charge density difference showed electron (charge) depletion on Ni/Fe metals and accumulation on the O2 molecule. Bader analysis indicated that the oxidized Fe and Ni atoms adopt more positive charge, while O2 on Fe-top atoms possesses more negative charge than on Ni-top, resulting with O1 possessing a smaller charge than O2 atom. View Full-Text
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Mkhonto, P.P.; Chauke, H.R.; Ngoepe , P.E. Ab initio Studies of O2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface. Minerals 2015, 5, 665-678.
Mkhonto PP, Chauke HR, Ngoepe PE. Ab initio Studies of O2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface. Minerals. 2015; 5(4):665-678.Chicago/Turabian Style
Mkhonto, Peace P.; Chauke, Hasani R.; Ngoepe , Phuti E. 2015. "Ab initio Studies of O2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface." Minerals 5, no. 4: 665-678.