| 引用本文格式: Yue Yuan-Xia,Luo Lei,Zhu Hong-Qiang,Wu Ze-Bang,Yin Kai-Hui,Yang Ying. Electronic properties of Fe atom doped graphene for adsorption of H2, H2S and CO [J]. J. At. Mol. Phys., 2026, 43: 032001 (in Chinese) [岳远霞,罗磊,朱洪强,吴泽邦,尹开慧,杨英. Fe原子掺杂的石墨烯表面吸附H2，H2S，CO电子性质研究 [J]. 原子与分子物理学报, 2026, 43(3): 032001] |
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| Fe原子掺杂的石墨烯表面吸附H2，H2S，CO电子性质研究 |
| Electronic properties of Fe atom doped graphene for adsorption of H2, H2S and CO |
| 摘要点击 1058 全文点击 666 投稿时间：2024-11-20 修订日期：2024-12-04 |
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| DOI编号
10.19855/j.1000-0364.2026.032001 |
| 中文关键词
Fe原子 石墨烯 吸附 第一性原理 气体传感器 |
| 英文关键词
Fe Graphene Adsorption First principle Gas sensor |
| 基金项目
省市自然科学基金 |
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| 中文摘要
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| 为了研究H2、H2S和CO这类常见的还原性气体在未经过掺杂的石墨烯表面以及Fe原子掺杂后的石墨烯表面上的吸附特性，本文采用了基于密度泛函理论的第一性原理计算方法，具体运用了平面波超软赝势来模拟这些气体的吸附过程。在计算过程中，我们重点计算了吸附能、Mulliken电荷分布、差分电荷密度、总电子电荷密度、态密度以及功函数等关键参数。结果表明：Fe原子掺杂的石墨烯表面结合能均为负值，声子谱不存在虚频，结构能够稳定。未掺杂的石墨烯对三种气体的吸附能力较弱，为物理吸附。Fe原子掺杂提高了石墨烯基底与气体之间的相互作用，吸附能提高了63倍以上，吸附距离缩短了34%以上。掺杂后的石墨烯表面与气体之间形成了化学键，属于化学吸附。Fe原子掺杂降低了石墨烯基底吸附气体的功函数，提高了灵敏度。Fe原子掺杂石墨烯吸附H2S的灵敏度达到12.29%。 |
| 英文摘要
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| In order to study the adsorption behavior of common reducing gases H2, H2S and CO on the surface of intrinsic graphene and Fe atom doped graphene. In this paper, a Density functional theory first-principles method for calculating the ultra-soft pseudopotential of planar waves is used to simulate the adsorption process, the adsorption energy, Mulliken distribution, differential charge density , total charge density, density of states and the work function were calculated . The results show that the surface binding energy of Fe-doped graphene is negative, phonon spectrum does not exist false frequency, and the structure is stable. The adsorption capacity of undoped graphene to three gases is weak, and it is physical adsorption. Fe atom doping enhanced the interaction between graphene substrate and gas, the adsorption energy increased by more than 63 times, the adsorption distance was shortened by more than 34%. The doped graphene surface forms chemical bonds with gases, which is referred to as chemical adsorption.The doping of Fe atoms reduces the work function of the graphene substrate for gas adsorption, thereby improving the sensitivity. The sensitivity of Fe-doped graphene for H2S detection reaches 12.29%. |
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