First principles study on adsorption for different concentration of H2S on Fe(100)

作者：Zhang Qiang; Hu Ping Jun; Luo Qiang; Qiu Yi; Ran Zeng Ling

来源：4th International Symposium on Chemical Engineering and Material Properties, ISCEMP 2014, 2014-06-28 To 2014-06-29.

DOI：10.4028/www.scientific.net/AMR.1015.521

• Density function theory
• Electronic contributions
• First principles
• First principles method
• First-principles study
• Generalized gradient approximations
• Partial density of state
• Total density of state

Using the first principles method, which is based on the density function theory (DFT), the structures and electronic properties for different concentration of H2S are adsorbed on the Fe (100) surface, and their molecular orbital and absorption energies were calculated with the generalized gradient approximation. The results show that, whether one or two molecules of H2S adsorpted Fe (100) surface, adsorption of single molecules Fe (100) surface partial density of states between pure Fe (100) and two molecules, and the total density of states is mainly composed of 3d electronic contribution.