Density Functional Theory Study of Oxygen Atom Adsorption on Different Surfaces of Pyrite

作     者：黄腾 雷绍民 JI Mengjiao LIU Yuanyuan FAN Yanming 

作者机构：School of Resource and Environment Engineering Wuhan University of Technology Wuhan 430070 China Yichang Huilong Science and Technology Co. Ltd. Yichang 4430041 China 

出 版 物：《Journal of Wuhan University of Technology(Materials Science)》 (武汉理工大学学报（材料科学英文版）)

年 卷 期：2017年第32卷第6期

页      面：1464-1469页

核心收录：

学科分类：081704[工学-应用化学] 081902[工学-矿物加工工程] 0819[工学-矿业工程] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

基　　金：Funded by the Academician Workstation of Yi Chang Hui Long Science and Technology Co.Ltd. Association of Science and Technology of Hubei Province104-22 

主　　题：DFT pyrite adsorption energy chai e analysis state density 

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.