原子与分子物理学报2024，Vol.41Issue(4)：91-98,8.DOI:10.19855/j.1000-0364.2024.042005
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
摘要
Abstract
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 respec-tively.The results show that the original CNT has a weak adsorption effect on MNZ,while the interaction be-tween Fe-CNT and MNZ is significantly enhanced.Therefore,Fe-CNT is expected to be candidates for adsor-bing the water contaminant MNZ.关键词
碳纳米管/甲硝唑/第一性原理/吸附Key words
Carbon nanotube/Metronidazole/First-principles calculation/Adsorption分类
资源环境引用本文复制引用
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):91-98,8.基金项目
国家自然科学基金(52102017) （52102017）
河南省自然科学基金(222301420038) （222301420038）
河南省博士后项目(2020SZZ02) （2020SZZ02）
河南省高校基本科研业务费专项资金资助(NSFRF220410) （NSFRF220410）
河南理工大学博士基金(B2019-40) （B2019-40）
