Iranian Journal of Chemistry

Iranian Journal of Chemistry

Investigating the possibility of removing some heavy metal ions from water using carbon nanotubes and boron nitride nanotubes doped with iron

Document Type : Original Article

Authors
Zeynab Ghasemi 1
Farzaneh Farzad 2
Ali Zeraatkar Moghaddam 3
1 Department of chemistry- Faculty of science- University of birjand -Birjand - Iran
2 Department of chemistry- Faculty of science-University of birjand- Birjand-Iran
3 Department of Chemistry, Faculty of Science, University of Birjand, Birjand, South Khorasan, Iran
10.22036/cr.2024.387940.1208
Abstract
In the present study, molecular dynamics simulation is used to investigate the efficiency of carbon nanotubes, boron nitride nanotubes, and doped species of these nanotubes with iron, in the presence and absence of an electric field, for the removal of lead, cadmium, and chromium ions. The simulation results show that the adsorption capacity has improved significantly by doping 12 iron atoms in the boron nitride nanotube, while the interaction of the other nanotubes with the investigated ions is insignificant. Also, the results show that the interaction between boron nitride nanotube doped with 12 iron atoms and the studied ions is strengthened by applying an electric field, which can be concluded the application of the field causes the ions to be adsorbed on the surface of the substrate. These results have been confirmed by the obtained data from the MSD and RDF analyses, so that the diffusion coefficients obtained from the MSD analysis for the boron nitride nanotube doped with 12 iron atoms decrease in the presence of an electric field and also the RDF peaks related to the interaction of the examined ions with the nanotube in the presence of the field appear at closer distances and with greater intensity than when the field is not applied.

Graphical Abstract

Investigating the possibility of removing some heavy metal ions from water using carbon nanotubes and boron nitride nanotubes doped with iron
Keywords
Boron nitride nanotube
Carbon nanotube
Electric field
Molecular dynamics simulation
Removal of heavy metals

Subjects

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  • Receive Date 04 April 2023
  • Revise Date 20 December 2023
  • Accept Date 02 January 2024