Density functional theory study of oxygen atom adsorption on different surfaces of pyrite

Abstract

We discussed the oxidation differential and mechanisms on different planes of pyrite. The experimental results show that the oxidation priority is: (222) plane> (200) plane> (200) plane, and there is no direct correlation between the crystal plane index, the atom numbers, and the oxidation priority. However, with more exchanged charge among atoms, the oxidation could be conducted more easily, and the distribution rule of the electric charge conforms with the variation trend of adsorption energy, which will provide more overall cognition on the oxidation mechanism of pyrite from the atomic scale.

Keywords

DFT / pyrite / adsorption energy / charge analysis / state density

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