1. First Principles Calculation on Adsorption of S on Impurity Fe (100)
- Author
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Qiang Luo, Zeng Ling Ran, Zhi Zhang, Tai He Shi, and Qiang Zhang
- Subjects
Generalized gradient ,Adsorption ,Materials science ,Impurity ,General Engineering ,Analytical chemistry ,First principle ,Molecular orbital ,Density functional theory ,Atomic physics ,Absorption (chemistry) ,Adsorption energy - Abstract
Using the first principles method, which is based on the density function theory (DFT), the structures and electronic properties of S atoms are adsorbed on the Fe (100) surface for X(X is Cr, Ni, Mo, C, Mn ,Si,P and S) impurities in Fe, and their molecular orbital and absorption energies were calculated with the generalized gradient approximation. The results show that S adsorbed on H site for Cr, Ni, Mn, C and Mo impurities in Fe is stable but for Si, S and P is B site. The adsorption energy for Ni in impurity Fe is almost nearby for the purity Fe and the effect for Ni in S absorption on Fe (100) surface is very small. In order to prevent S absorption on Fe surface,we can reduce the percentage of Ni.
- Published
- 2012
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