CAS OpenIR
Microcosmic sulfidization mechanism of S-2 on the massicot (100) surface by DFT study
Lv, Jin-fang1; Fan, Chuan-lin2; Tong, Xiong1,3; Zhen, Yong-xing3; Li, Xiu1
2019-03-15
Source PublicationAPPLIED SURFACE SCIENCE
ISSN0169-4332
Volume470Pages:135-142
AbstractThe 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.
KeywordMassicot S-2 Surface sulfidization DFT Microcosmic mechanism
DOI10.1016/j.apsusc.2018.11.043
Language英语
WOS KeywordLEAD SMELTER SLAG ; MECHANOCHEMICAL SULFIDIZATION ; HYDROTHERMAL SULFIDATION ; ZINC-OXIDE ; ADSORPTION ; FLOTATION ; SULFUR ; BEHAVIOR ; SYSTEM
Funding ProjectNational 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 Research AreaChemistry ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
Funding OrganizationNational Natural Science Foundation of China ; Yunnan Province Applied Basic Research Project ; Testing and Analyzing Funds of Kunming University of Science and Technology
WOS IDWOS:000454997100017
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/27708
Collection中国科学院过程工程研究所
Corresponding AuthorTong, Xiong; Zhen, Yong-xing
Affiliation1.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
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Lv, Jin-fang]'s Articles
[Fan, Chuan-lin]'s Articles
[Tong, Xiong]'s Articles
Baidu academic
Similar articles in Baidu academic
[Lv, Jin-fang]'s Articles
[Fan, Chuan-lin]'s Articles
[Tong, Xiong]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Lv, Jin-fang]'s Articles
[Fan, Chuan-lin]'s Articles
[Tong, Xiong]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.