First principles calculation on adsorption of S on impurity Fe(100)

作者：Luo Qiang^*; Zhang Zhi; Zhang Qiang; Shi Taihe; Ran Zengling

来源：3rd International Conference on Manufacturing Science and Engineering (ICMSE 2012), Xiamen, PEOPLES R CHINA, 2012-03-27 To 2012-03-29.

DOI：10.4028/www.scientific.net/AMR.472-475.1538

• first principles
• partial density of states
• adsorption
• impurity

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.

• 单位
  西南石油大学; 油气藏地质及开发工程国家重点实验室