Density Functional Theory Study of Oxygen Atom Adsorption on Different Surfaces of Pyrite
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2017年第6期
论文作者：黄腾 雷绍民 JI Mengjiao LIU Yuanyuan FAN Yanming
文章页码：1464 - 1469
摘 要：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.
黄腾1，雷绍民1，JI Mengjiao1，LIU Yuanyuan1，FAN Yanming2
1. School of Resource and Environment Engineering, Wuhan University of Technology2. Yichang Huilong Science and Technology Co., Ltd.
摘 要：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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