Density Functional Theory Study of the Electronic Structures of Galena

被引:7
|
作者
Kang, Jianxiong [1 ,2 ]
An, Yanni [1 ]
Xue, Jiwei [1 ]
Ma, Xiao [2 ]
Li, Jiuzhou [2 ]
Chen, Fanfan [1 ]
Wang, Sen [1 ]
Wan, He [1 ]
Zhang, Chonghui [1 ]
Bu, Xianzhong [1 ]
机构
[1] Xian Univ Architecture & Technol, Sch Resources Engn, Xian 710055, Peoples R China
[2] Jinduicheng Molybdenum Grp Co Ltd, Weinan 714102, Peoples R China
基金
中国国家自然科学基金;
关键词
galena; density functional theory; crystal structure; surface structure; electronic properties; DFT; ADSORPTION; CHALCOPYRITE; FLOTATION; SURFACES;
D O I
10.3390/pr11020619
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
In this study, the electronic structure of the galena surface was investigated using the first-principle calculation. The results of band structure, density of states, Mulliken population distribution, and frontier orbital analysis showed that galena was the p-type semiconductor of the direct band gap. During the formation of galena crystals, the 3p orbital of the S and the 6p orbital of the Pb played a primary role. Additionally, S atoms in galena quickly lose electrons and are oxidized, while Pb readily reacts with anions. The results of surface structure and electronic properties, such as surface relaxation, surface state energy levels, electronic density of states, and atomic charge distribution showed that the electronics in the 6p orbital of the Pb are transferred to the 3p orbital of the S in galena crystal. They caused the change of atomic valence states in lattice surfaces. The total electron number of the outermost surface layer was also higher than the bulk, giving the galena surface the properties of electron enrichment. This research is of great significance for developing new galena flotation reagents and for further in-depth exploration of the adsorption of reagents on the galena surface.
引用
收藏
页数:12
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