| Fe掺杂碳纳米管吸附甲硝唑的第一性原理计算 |
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| 引用本文： | 李凤凤,王军凯,黄珍霞,王一菲,魏煜莹,蔡艺璇. Fe掺杂碳纳米管吸附甲硝唑的第一性原理计算[J]. 原子与分子物理学报, 2024, 41(4): 042005-104 |
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| 作者姓名： | 李凤凤 王军凯 黄珍霞 王一菲 魏煜莹 蔡艺璇 |
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| 作者单位： | 1. 河南理工大学化学化工学院;2. 河南理工大学材料科学与工程学院 |
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| 基金项目： | 国家自然科学基金(52102017)；;河南省自然科学基金(222301420038)；;河南省博士后项目(2020SZZ02)；;河南理工大学博士基金(B2019-40)； |
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| 摘 要： | 甲硝唑(MNZ)的滥用对水环境造成了严重的污染.本文采用第一性原理计算的方法，研究了单壁碳纳米管(CNT)和Fe掺杂碳纳米管(Fe-CNT)对MNZ的吸附作用.分别计算了单壁CNT和Fe-CNT与MNZ的吸附结构、吸附能、电子轨道、电荷转移、态密度等.结果表明原始CNT对MNZ吸附作用较弱，而Fe-CNT与MNZ的相互作用明显增强.因此，Fe-CNT有望成为吸附水中污染物MNZ的候选材料.
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| 关 键 词： | 碳纳米管 甲硝唑 第一性原理 吸附 |
| 收稿时间： | 2023-01-02 |
| 修稿时间： | 2023-02-01 |
First-principles calculation of adsorption of metronidazole on Fe-doped carbon nanotubes |
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| Li Feng-Feng,Wang Jun-Kai,Huang Zhen-Xi,Wang Yi-Fei,Wei Yu-Ying and Cai Yi-Xuan. First-principles calculation of adsorption of metronidazole on Fe-doped carbon nanotubes[J]. Journal of Atomic and Molecular Physics, 2024, 41(4): 042005-104 |
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| Authors: | Li Feng-Feng Wang Jun-Kai Huang Zhen-Xi Wang Yi-Fei Wei Yu-Ying Cai Yi-Xuan |
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| Affiliation: | Henan Polytechnic University,Henan Polytechnic University,Henan Polytechnic University,Henan Polytechnic University,Henan Polytechnic University and Henan Polytechnic University |
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| Abstract: | The misuse of metronidazole (MNZ) has caused serious pollution of the water environment. In this paper, the adsorption effect of single-walled carbon nanotube(CNT) and Fe-doped carbon nanotube(Fe-CNT) on MNZ was studied by first-principles calculation. The adsorption structure, adsorption energy, electron orbital, charge transfer and state density of single-walled CNT and Fe-CNT and MNZ were calculated respectively. The results show that the original CNT has a weak adsorption effect on MNZ, while the interaction between Fe-CNT and MNZ is significantly enhanced. Therefore, Fe-CNT are expected to be candidates for adsorbing the water contaminant MNZ. |
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| Keywords: | Carbon nanotube Metronidazole First-principles calculation Adsorption |
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