Oxygen adsorption on pyrite (100) surface by density functional theory

被引：29
|
作者：
Sun, W [1 ]
Hu, YH [1 ]
Qiu, GZ [1 ]
Qin, WQ [1 ]
机构：
[1] Cent S Univ, Sch Resources Proc & Bioengn, Changsha 410083, Peoples R China
来源：
JOURNAL OF CENTRAL SOUTH UNIVERSITY OF TECHNOLOGY | 2004年 / 11卷 / 04期
基金：
中国国家自然科学基金;
关键词：
density functional theory; FeS2 (100) surface; surface relaxation; oxygen adsorption; sulfide flotation;
D O I：
10.1007/s11771-004-0080-8
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
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 O-2.
引用
收藏
页码：385 / 390
页数：6
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