Computational Modelling of SO2 and H2S gas interacting with small diameter Au-doped (5, 0) zig-zag single-walled carbon nanotubes

  • V. W. Elloh Department of Biomedical Engineering, FHAS, Koforidua Technical University, Ghana
  • E. O. Boadu Department of Biomedical Engineering, FHAS, Koforidua Technical University, Ghana
  • D. F. Ofosuhene Department of Biomedical Engineering, FHAS, Koforidua Technical University, Ghana
  • I. Arhin Department of Biomedical Engineering, FHAS, Koforidua Technical University, Ghana
DOI: https://doi.org/10.47127/ijtmr.v6i2.129
Keywords: DFT, GGA-PBE, LDA, small diameter, computational modelling, (5, 0) SWCNTs, Au-doped

Abstract

An ab initio density functional theory (DFT) is employed to explore the effect of adsorption of SO2 and H2S gases on gold-doped small diameter (5,0) zig-zag single-walled carbon nanotubes. Au-SWCNT nanostructures are extremely sensitive to the presence of both SO2 and H2S gases. Charge is transferred from the Au-SWCNT to the SO2 upon the adsorption of the gas molecules onto the Au-SWCNTs surface. There is a decrease in the energy bandgap of the Au-SWCNT. As a consequence, the electrical conductivity of Au-SWCNTs/SO2 is extremely enhanced. On the contrary, the adsorption of H2S gas onto the surface of the gold-doped nanotube provokes charge transfer from H2S to the Au-SWCNT. Another interesting observation is that the energy bandgap of AuSWCNT increases upon the adsorption of the H2S gas molecules onto the Au-SWCNT surface, thereby decreasing the electrical conductivity of the Au-SWCNT/H2S nanostructure.

 

Citation: Elloh, V. W., Boadu, E. O., Ofosuhene, D. F. and Arhin, I. (2021). Computational Modelling of SO2 and H2S gas interacting with small diameter Au-doped (5, 0) zig-zag single-walled carbon nanotubes.
International Journal of Technology and Management Research (IJTMR), Vol. 6 (2): Pp.87-95.


Received: March 20, 2021
Accepted: September 1, 2021

Published
2021-09-10
How to Cite
Elloh, V. W., Boadu, E. O., Ofosuhene, D. F., & Arhin, I. (2021). Computational Modelling of SO2 and H2S gas interacting with small diameter Au-doped (5, 0) zig-zag single-walled carbon nanotubes. International Journal of Technology and Management Research, 6(2), 87-95. https://doi.org/10.47127/ijtmr.v6i2.129
Issue
Vol. 6 No. 2 (2021): The Special Edition of the International Journal of Technology and Management Research
Section
Articles