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| Co对 Fe(100)表面氢分子吸附行为影响的第一性原理研究 |
| First principles study on effect of Co on hydrogen molecule adsorption on Fe(1 0 0)surface |
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| DOI： |
| 中文关键词: 第一性原理 Co原子 Fe(100)表面 氢分子吸附 解离行为 |
| 英文关键词: first principles Co atom Fe(100)surface hydrogen molecule adsorption dissociation behavior |
| 基金项目:国家自然科学基金项目( 52071238). |
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| 中文摘要: |
| 本文基于密度泛函理论(DFT)的第一性原理方法研究了氢分子在纯铁表面和 Co掺杂表面的吸附行为，分析了 Co对氢分子吸附能、解离吸附行为以及模型态密度等的影响规律。结果表明，氢分子在 Fe(100)表面的吸附解离行为与吸附位点密切相关；桥位位点的化学吸附能力最强，顶位位点表现出最强的物理吸附能力。在 Co掺杂 Fe(100)表面上，顶位和桥位位点对氢分子的物理吸附能力相似，而桥位则显示出更强的化学吸附能力。总体而言， Co掺杂纯铁表面促进了氢分子解离并增加了其吸附稳定性。 |
| 英文摘要: |
| 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. |
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