Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes

an ab initio study

Journal article (2021)

Authors

Mohsen Doust Mohammadi University of Tehran
Hewa Y. Abdullah Tishk International University
G. Biskos The Cyprus Institute, Atmospheric Remote Sensing - CEG
Somnath Bhowmick The Cyprus Institute
Research Group
Atmospheric Remote Sensing (CEG) (TU Delft)
Copyright: © 2021 Mohsen Doust Mohammadi, Hewa Y. Abdullah, G. Biskos, Somnath Bhowmick
DOI: https://doi.org/10.1007/s12034-021-02472-9
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Published Date

2021

Language

English

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Faculty

Civil Engineering & Geosciences

Department

Geoscience and Remote Sensing

Research Group

Atmospheric Remote Sensing

Abstract

We have investigated the possibility of utilizing various single-walled pristine and doped carbon nanotubes as adsorbents for the 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule. Three candidates, including pristine carbon nanotube (CNT), silicon carbide nanotube (SiCNT) and germanium-doped SiCNT (SiCGeNT) are identified and evaluated theoretically. The quantum simulations have been performed at the density functional theory (DFT) level with four different functionals (i.e., M06-2X, ωB97XD, CAM-B3LYP and B3LYP-D3) with a split-valence triple-zeta basis set (6-311G(d)). We found that adsorption on the SiCGeNT is most favourable, while that on the pristine CNT yields the lowest adsorption energy. Adsorption on these nanotubes is not accompanied by an active charge-transfer phenomenon; instead, it is driven by weak van der Waals forces. The HOMO–LUMO energy gaps drastically change when the dopant atom is added to the SiCNT, thereby improving their overall adsorption capability. Among all of the adsorbents investigated here, SiCGeNT shows the most favourable for designing effective HCFC-124 nanosensors.