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.
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Funded by the Academician Workstation of Yi Chang Hui Long Science and Technology Co. Ltd. Association of Science and Technology of Hubei Province [2013] 104-22
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Huang, T., Lei, S., Ji, M. et al. Density functional theory study of oxygen atom adsorption on different surfaces of pyrite. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 32, 1464–1469 (2017). https://doi.org/10.1007/s11595-017-1769-5
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DOI: https://doi.org/10.1007/s11595-017-1769-5