| NH_3在Ir(211)和Ir(221)表面吸附的第一性原理计算 |
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| 引用本文： | 肖香珍,杨理.NH_3在Ir(211)和Ir(221)表面吸附的第一性原理计算[J].原子与分子物理学报,2019,36(6):941-945. |
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| 作者姓名： | 肖香珍 杨理 |
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| 作者单位： | 河南科技学院 实验管理中心,河南科技学院 实验管理中心 |
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| 摘 要： | 采用密度泛函理论,结合周期性平板模型,研究了NH_3在Ir(211)和Ir(221)表面上的吸附行为.计算结果显示,在Ir(211)、(221)两个面上,NH_3的优势吸附位皆为脊上的top位,吸附能均达到1.0 eV以上,都为化学吸附.电子结构计算结果表明,NH_3通过其N原子的2p_z轨道与底物金属Ir的5d_z~2轨道混合吸附于表面.
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| 关 键 词： | 密度泛函理论 NH3 Ir(211) Ir(221) 吸附 |
| 收稿时间： | 2018/12/12 0:00:00 |
| 修稿时间： | 2019/1/3 0:00:00 |
First-principles Calculation of NH3 Adsorption on Ir(211) and Ir(221) Surfaces |
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| Xiao Xiang-Zhen and Yang Li.First-principles Calculation of NH3 Adsorption on Ir(211) and Ir(221) Surfaces[J].Journal of Atomic and Molecular Physics,2019,36(6):941-945. |
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| Authors: | Xiao Xiang-Zhen and Yang Li |
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| Institution: | Experimental Management Center, Henan Institute of Science and Technology and Experimental Management Center, Henan Institute of Science and Technology |
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| Abstract: | The adsorption behavior of NH3 on Ir (211) and Ir (221) surfaces was studied by density functional theory and periodic plate model. The calculated results show that the dominant adsorption sites of NH3 on both sides of Ir (211) and (221) are top sites on ridges, and the adsorption energies are above 1.0 eV, which are chemical adsorption. The results of electronic structure calculation show that NH3 is adsorbed on the surface by mixing the 2pz orbital of its N atom with the 5dz2 orbital of the substrate metal Ir. |
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| Keywords: | Density functional theory NH3 Ir (211) Ir (221) adsorption |
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