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