Density Functional Theory Study of C2Hx (x=4 similar to 6) Adsorption on the Fe(110) Surface

作者：Zhang Fu Lan^*

来源：Chinese Journal of Structural Chemistry, 2011, 30(1): 25-30.

• hydrocarbon
• Fe(110) surface
• adsorption energy
• density of states
• density functional theory

The density functional theory (DFT) and self-consistent periodic calculation were used to investigate the C2Hx (x = 4 similar to 6) species adsorption on the Fe(110) surface. The adsorption energy and equilibrium geometry of the species C2Hx (x = 4 similar to 6) on four possible sites (top, hcp, SB and LB) on the Fe(110) surface were predicted and compared. Mulliken charges and density of states analysis of the most stable site have been discussed. It is found that the species of C2H6 and C2H5 are adsorbed strongly on the Fe(110) surface with calculated adsorption energy of -80.24 and -178.89 kJ.mol(-1) at the Fe-LB(long-bridge), respectively. However, the C2H4 is adsorbed strongly on the Fe(110) surface with calculated adsorption energies of -114.96 kJ.mol(-1) at the top. The results indicate that the charge transferring process can be completed by chemisorption between Fe(110) surface and the species. Moreover, the chemical bands can be formed by chemisorptions between the Fe(110) surface and the species, too.

• 出版日期2011
• 单位长江师范学院