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

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.