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

被引：0
作者：
Wei Sun
Yue-hua Hu
Guan-zhou Qiu
Wen-qing Qin
机构：
[1] Central South University,School of Resources Processing and Bioengineering
来源：
Journal of Central South University of Technology | 2004年 / 11卷
关键词：
density functional theory; FeS; (100) surface; surface relaxation; oxygen adsorption; sulfide flotation; TD952; O641.12; 2;
D O I：
暂无
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学科分类号：
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 O2.
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页码：385 / 390
页数：5
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共 67 条
  • [1] Raichur A M(2000)Quantifying pyrite surface oxidation kinetics by contact angle measurements [J] Colloids and Surfaces A: Physicochemical and Engineering Aspects 167 245-251
  • [2] Wang X H(1997)Surface spectroscopic studies of factors influencing xanthate adsorption on coal pyrite surfaces[J] Fuel and Energy Abstracts 38 212-212
  • [3] Parekh B K(2001)Solid-liquid mass transfer limitation of ferrous iron in the chemical oxidation of FeS Hydrometallurgy 62 57-66
  • [4] Baltrus J P(1999) at high redox potential[J] Colloids and Surfaces A: Physicochemical and Engineering Aspects 154 193-199
  • [5] Diehl J R(2002)XPS and FTIR study of the influence of electrode potential on activation of pyrite by copper or lead [J] Solar Energy Materials and Solar Cells 71 181-195
  • [6] Boon M(2001)Specifying targets of future research in photovoltaic devices containing pyrite (FeS Solar Energy Materials and Solar Cells 65 79-85
  • [7] Heijnen J J(1998)) by numerical modeling[J] Hydrometallurgy 48 27-41
  • [8] Laajalehto K(1995)Electrodeposition of pyrite (FeS Fuel and Energy Abstracts 36 302-302
  • [9] Leppinen J(1999)) thin films for photovoltaic cells[J] Journal of Electroanalytical Chemistry 471 116-125
  • [10] Kartio I(1999)Chemical oxidation kinetics of pyrite in bioleaching processes[J] Journal of Catalysis 188 58-68
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