• Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/044/0198

    • Keywords

       

      Silicon carbide nanotube; 1-chloro-1,2,2,2-tetrafluoroethane; HCFC-124; freon 124; natural bond orbital.

    • 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, xB97XD, 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.

    • Author Affiliations

       

      MOHSEN DOUST MOHAMMADI1 HEWA Y ABDULLAH2 GEORGE BISKOS3 4 SOMNATH BHOWMICK3

      1. School of Chemistry, College of Science, University of Tehran, 14176 Tehran, Iran
      2. Physics Education Department, Faculty of Education, Tishk International University, 44001 Erbil, Iraq
      3. Climate and Atmosphere Research Centre, The Cyprus Institute, 2121 Nicosia, Cyprus
      4. Faculty of Civil Engineering and Geosciences, Delft University of Technology, 2628 CN Delft, The Netherlands
    • Dates

       
  • Bulletin of Materials Science | News

    • Dr Shanti Swarup Bhatnagar for Science and Technology

      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
      Physical Sciences 2020

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.