Microcosmic sulfidization mechanism of S-2 on the massicot (100) surface by DFT study

doi:10.1016/j.apsusc.2018.11.043

	Microcosmic sulfidization mechanism of S-2 on the massicot (100) surface by DFT study
	Lv, Jin-fang 1; Fan, Chuan-lin 2; Tong, Xiong 1,3; Zhen, Yong-xing 3; Li, Xiu 1
刊名	APPLIED SURFACE SCIENCE
	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.
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关键词	LEAD SMELTER SLAG ; MECHANOCHEMICAL SULFIDIZATION ; HYDROTHERMAL SULFIDATION ; ZINC-OXIDE ; ADSORPTION ; FLOTATION ; SULFUR ; BEHAVIOR ; SYSTEM
WOS研究方向	Chemistry ; Materials Science ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000454997100017
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
内容类型	期刊论文
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.