| 锡石表面电子结构及铅活化机理第一性原理研究 |
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| 引用本文： | 刘崇峻, 朱阳戈, 吴桂叶, 刘龙利, 刘慧南, PhutiE.Ngoepe. 锡石表面电子结构及铅活化机理第一性原理研究[J]. 矿产保护与利用, 2018, (3): 17-21. doi: 10.13779/j.cnki.issn1001-0076.2018.03.003 |
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| 作者姓名： | 刘崇峻 朱阳戈 吴桂叶 刘龙利 刘慧南 Phuti E.Ngoepe |
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| 作者单位： | 1.北京矿冶科技集团有限公司 矿物加工科学与技术国家重点实验室，北京 100070;; 2.Materials Modelling Centre，University of Limpopo，Limpopo 0727，Limpopo Province，South Africa |
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| 基金项目： | 国家国际科技合作专项项目2015DFA60330 |
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| 摘 要： | 用密度泛函理论对锡石表面晶体结构及铅离子活化对苯甲羟肟酸和水杨羟肟酸在锡石表面的吸附过程的影响进行了研究。利用态密度及前线轨道理论分析了铅吸附后锡石（100）表面电子结构的变化。结果表明：铅离子吸附在锡石（100）后会降低表面氧原子的反应活性，增加表面的反应位点。根据前线轨道理论，从能量角度比较了苯甲羟肟酸和水杨羟肟酸与锡石（100）表面的相互作用能，揭示了羟肟酸浮选锡石的本质。
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| 关 键 词： | 锡石 铅活化 密度泛函理论 苯甲羟肟酸 水杨羟肟酸 |
| 收稿时间： | 2018-05-12 |
First Principles Study on Electronic Structure and Lead Activation Mechanism on Cassiterite Surface |
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| LIU Chongjun, ZHU Yangge, WU Guiye, LIU Longli, LIU huinan, Phuti E. Ngoepe. First Principles Study on Electronic Structure and Lead Activation Mechanism on Cassiterite Surface[J]. Conservation and Utilization of Mineral Resources, 2018, (3): 17-21. doi: 10.13779/j.cnki.issn1001-0076.2018.03.003 |
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| Authors: | LIU Chongjun ZHU Yangge WU Guiye LIU Longli LIU huinan Phuti E. Ngoepe |
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| Affiliation: | 1.BGRIMM Technology Group, Beijing 100070, China;; 2.Materials Modelling Centre, University of Limpopo, Limpopo 0727, Limpopo Province, South Africa |
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| Abstract: | The influence of the crystal structure of cassiterite surface and the activation of lead ion on the adsorption process of benzohydroxamic acid and salicylic oxime on cassiterite surface was studied by density functional theory. The electronic structure of cassiterite (100) after lead adsorption is analyzed by using the density of States and frontier orbital theory. The results show that the adsorption of lead ions on cassiterite (100) will reduce the reactivity of the surface oxygen atoms and increase the reaction sites on the surface. According to the frontier orbital theory, the interaction energy of Benzohydroxamic acid and salicylic hydroxamic acid and cassiterite (100) surface is compared from the energy point of view, and the essence of hydroxamic acid can be used in the flotation of cassiterite. |
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| Keywords: | cassiterite lead activation density functional theory benzyl hydroxamic acid salicylic hydroxamic acid |
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