Co 对 Fe(100)表面氢分子吸附行为影响的第一性原理研究.

程 乐; 成 林; 许泽岷; 夏 锴; 任奇傲; 张宇鹏

Based on the first principles method of density functional theory (DFT), the adsorption behavior of hydrogen molecules on pure iron surface and Co-doped surface was studied. The influence of Co on the adsorption energy, the dissociative adsorption behavior of hydrogen molecules, and density of states was analyzed. The results demonstrate that the adsorption and dissociation behavior of hydrogen molecules on the Fe(100) surface is closely related to the adsorption sites. The bridge site exhibits the strongest chemisorption capacity, while the top site demonstrates the strongest physisorption capacity. On the Co-doped Fe(100) surface, the physical adsorption capacity of hydrogen molecules is comparable between the top and bridge sites, while the bridge site exhibits a stronger chemisorption capacity. In conclusion, the Co-doped Fe surfaces has been observed to enhance the dissociation of hydrogen molecules and to enhance the adsorption stability.

PHYSISORPTION; DENSITY functional theory; ADSORPTION capacity; DENSITY of states; DOPING agents (Chemistry)

Journal of Wuhan University of Science & Technology, 2024, Vol 47, Issue 6, p427

1674-3644

Academic Journal

10.3969/j.issn.1674-3644.2024.06.004