| Computational Insights into Interactions between Ca Species and α-Fe_2O_3(001) |
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| 作者姓名： | Yan-qin SUN Qing LU Xin-yu WAN Shu-hui ZHANG Jiong-ming ZHANG |
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| 作者单位： | [1]School of Materials and Metallurgy, Northeastern University, Shenyang 110004, Liaoning, China [2]College of Metallurgy and Energy, Hebei United University, Tangshan 063009, Hebei, China [3]School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing 100083, China |
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| 基金项目： | Foundation Item： Item Sponsored by National Natural Science Foundation of China （51174074） ~ Open Fund Project of National Key Laboratory in University of Science and Technology Beijing of China （KF13-02） |
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| 摘 要： | CaCl2 can be sprayed onto sinter surface,which can improve the low temperature reduction degradation index(RDI+3.15)of sinter.This has been recognized;however,there are various opinions on the inhibition mechanism of it.At the same time,the corrosion of Cl element on equipment is very serious.First-principle calculations based on density functional theory were performed to investigate the binding mechanisms of calcium species on a α-Fe2O3(0 0 1) surface.This is crucial in demonstrating the role of the CaCl2 on improving the low temperature reduction degradation index.It has been determined that Cl could greatly increase the adsorption of the vacuum layer for the Ca/Fe2O3 system and the relaxation produced by adsorption made bond length decrease,bond energies increase and structure compact.Those are the main reasons that inhibiting the reduction disintegration of sinter.
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| 关 键 词： | Ca species adsorption α-FeO( )surface reduction differentiation index CASTEP program |
| 收稿时间： | 2012-11-19 |
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