Pt-and Pd-doped carbon nanotubes with different diameters as CO sensors: A comparative DFT study

The density functional theory (DFT) is employed to assess the electronic characteristics and vibrational frequencies of CO adsorbed by several Zigzag carbon nanotubes with different diameters that are substitutionally doped using Pt and Pd. Computations were based on the Quantum Espresso (PBE) and Gaussian 16/6-31G(d,p) or LanL2DZ basis sets. The formation energy, adsorption energy, and interaction distances between CO and carbon nanotube as a function of the tube diameter were evaluated for Pt- and Pd- doped carbon nanotubes. Such doped nanotubes have relatively higher adsorption energy at smaller diameters, amounting to −2.784 eV and −2.635 eV for Pd-doped and Pt-doped carbon nanotubes, respectively. The adsorption energies of CO gas on Larger tubes Pt and Pd doped carbon nanotube are −2.207 eV, and −2.583 eV eV, respectively. Following CO adsorption, the smaller diameter Pt-doped carbon nanotube has a relatively greater change in electrical conductivity and chemical reactivity than other Pd- or Pt-doped nanotubes with relatively higher diameters. These changes are attributed to energy gaps concerning the alpha and beta HOMO and LUMO molecular orbitals. The computed Raman active mode frequencies extensively depend on diameter pre- and post-adsorption on the Pd- and Pt -nanotubes. This work offers several scientific suggestions concerning the use of Pt and Pd doped carbon nanotubes with different diameters for CO molecule sensor use cases. Such sensor materials having charge movement-based sensing might be employed as acceptors or donors.