Microcosmic sulfidization mechanism of S-2 on the massicot (100) surface by DFT study
文献类型：期刊论文
| 作者 | Lv, Jin-fang1; Fan, Chuan-lin2; Tong, Xiong1,3; Zhen, Yong-xing3; Li, Xiu1 |
| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2019-03-15 |
| 卷号 | 470页码:135-142 |
| 关键词 | Massicot S-2 Surface sulfidization DFT Microcosmic mechanism |
| ISSN号 | 0169-4332 |
| DOI | 10.1016/j.apsusc.2018.11.043 |
| 英文摘要 | The sulfidization mechanism of S-2 on the massicot surface was simulated by density function theory (DFT) calculation to illustrate the microscopic reaction mechanism during the surface sulfidization process of lead oxide minerals at high temperature. The calculated results showed that the massicot (1 0 0) surface was the most stable cleavage surface and the main active sites were the O atoms of the surface. The S atoms more easily absorbed on the O atoms of massicot surface in contrast with Pb atoms, leading to the formation of sulfur dioxide in the following reactions. The density of state (DOS) results revealed that O 2p orbital at surface layers of the massicot and S 3p orbital of S-2 overlapped ranging from -0.7 to 0.7 eV, implying that chemical adsorption could occur. The results of Mulliken population suggested that the oxidation and reduction reactions of S atoms from the sulfidization agent were simultaneously involved in the adsorption process. This paper revealed the mechanism of surface sulfidization at an atomic level. It was expected that the study could provide a theoretical reference to improve the sulfidization roasting performance of massicot. |
| WOS关键词 | LEAD SMELTER SLAG ; MECHANOCHEMICAL SULFIDIZATION ; HYDROTHERMAL SULFIDATION ; ZINC-OXIDE ; ADSORPTION ; FLOTATION ; SULFUR ; BEHAVIOR ; SYSTEM |
| 资助项目 | National Natural Science Foundation of China[51604131] ; National Natural Science Foundation of China[51764024] ; Yunnan Province Applied Basic Research Project[2017FB084] ; Testing and Analyzing Funds of Kunming University of Science and Technology[2018T20150055] |
| WOS研究方向 | Chemistry ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000454997100017 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China ; Yunnan Province Applied Basic Research Project ; Testing and Analyzing Funds of Kunming University of Science and Technology |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/27707]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Tong, Xiong; Zhen, Yong-xing |
| 作者单位 | 1.Kunming Univ Sci & Technol, Fac Land Resource Engn, Kunming 650093, Yunnan, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 3.Kunming Univ Sci & Technol, State Key Lab Complex Nonferrous Met Resources Cl, Kunming 650093, Yunnan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lv, Jin-fang,Fan, Chuan-lin,Tong, Xiong,et al. Microcosmic sulfidization mechanism of S-2 on the massicot (100) surface by DFT study[J]. APPLIED SURFACE SCIENCE,2019,470:135-142. |
| APA | Lv, Jin-fang,Fan, Chuan-lin,Tong, Xiong,Zhen, Yong-xing,&Li, Xiu.(2019).Microcosmic sulfidization mechanism of S-2 on the massicot (100) surface by DFT study.APPLIED SURFACE SCIENCE,470,135-142. |
| MLA | Lv, Jin-fang,et al."Microcosmic sulfidization mechanism of S-2 on the massicot (100) surface by DFT study".APPLIED SURFACE SCIENCE 470(2019):135-142. |
入库方式： OAI收割
来源：过程工程研究所
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