| Oxygen adsorption on pyrite （100） surface by density functional theory |
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| 引用本文： | 孙伟,胡岳华,邱冠周,覃文庆.Oxygen adsorption on pyrite （100） surface by density functional theory[J].中南工业大学学报(英文版),2004,11(4):385-390. |
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| 作者姓名： | 孙伟 胡岳华 邱冠周 覃文庆 |
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| 作者单位： | SchoolofResourcesProcessingandBioengineering,CentralSouthUniversity,Changsha410083,China |
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| 摘 要： | Pyrite (FeS2) bulk and (100) surface properties and the oxygen adsorption on the surface were studiedby using density functional theory methods. The results show that in the formation of FeS2 (100) surface, there exists a process of electron transfer from Fe dangling bond to S dangling bond. In this situation, surface Fe and S atoms have more ionic properties. Both Fe^2 and S^2- have high electrochemistry reduction activity, which is the base for oxygen adsorption. From the viewpoint of adsorption energy, the parallel form oxygen adsorption is in preference The result also shows that the state of oxygen absorbed on FeS2 surface acts as peroxides rather than O2.
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| 关 键 词： | 密度功能原理 氧吸附 FeS2（100） 表面松驰 硫化物浮选 |
| 收稿时间： | 16 February 2004 |
| 修稿时间： | 27 April 2004 |
Oxygen adsorption on pyrite (100) surface by density functional theory |
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| Sun Wei , Hu Yue-hua , Qiu Guan-zhou and Qin Wen-qing.Oxygen adsorption on pyrite (100) surface by density functional theory[J].Journal of Central South University of Technology,2004,11(4):385-390. |
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| Authors: | Sun Wei Hu Yue-hua Qiu Guan-zhou and Qin Wen-qing |
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| Affiliation: | (1) School of Resources Processing and Bioengineering, Central South University, 410083 Changsha, China |
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| Abstract: | Pyrite (FeS2) bulk and (100) surface properties and the oxygen adsorption on the surface were studied by using density functional theory methods. The results show that in the formation of FeS2 (100) surface, there exists a process of electron transfer from Fe dangling bond to S dangling bond. In this situation, surface Fe and S atoms have more ionic properties. Both Fe2 and S2- have high electrochemistry reduction activity, which is the base for oxygen adsorption. From the viewpoint of adsorption energy, the parallel form oxygen adsorption is in preference.The result also shows that the state of oxygen absorbed on FeS2 surface acts as peroxides rather than O2. |
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| Keywords: | density functional theory FeS2 (100) surface surface relaxation oxygen adsorption sulfide flotation |
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