Fe掺杂碳纳米管吸附甲硝唑的第一性原理计算  

First-principles calculation of adsorption of metronidazole on Fe-doped carbon nanotubes

作　　者：李凤凤 王军凯 黄珍霞 王一菲 魏煜莹 蔡艺璇 LI Feng-Feng;WANG Jun-Kai;HUANG Zhen-Xia;WANG Yi-Fei;Wei Yu-Ying;Cai Yi-Xuan(School of Chemistry and Chemical Engineering,Henan Polytechnic University,Jiaozuo 454003,China;School of Materials Science and Engineering,Henan Polytechnic University,Jiaozuo 454003,China)

机构地区：[1]河南理工大学化学化工学院,焦作454003 [2]河南理工大学材料科学与工程学院,焦作454003

出　　处：《原子与分子物理学报》2024年第4期91-98,共8页Journal of Atomic and Molecular Physics

基　　金：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);河南省高校基本科研业务费专项资金资助(NSFRF220410);河南理工大学博士基金(B2019-40)。

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.The misuse of metronidazole(MNZ)has caused serious pollution of the water environment.In this paper,the adsorption effects of MNZ on single-walled carbon nanotube(CNT)and Fe doped carbon nanotube(Fe-CNT)were 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 is expected to be candidates for adsorbing the water contaminant MNZ.

关 键 词：碳纳米管 甲硝唑 第一性原理 吸附 

分 类 号：X524[环境科学与工程—环境工程]