Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO₂ gas application: a computational insight.

ABSTRACT: Owing to the fact that the detection limit of already existing sensor-devices is below 100% efficiency, the use of 3D nanomaterials as detectors and sensors for various pollutants has attracted interest from researchers in this field. Therefore, the sensing potentials of bare and the impact of Cu-group transition metal (Cu, Ag, Au)-functionalized silicon carbide nanotube (SiCNT) nanostructured surfaces were examined towards the efficient detection of NO₂ gas in the atmosphere. All computational calculations were carried out using the density functional theory (DFT) electronic structure method at the B3LYP-D3(BJ)/def2svp level of theory. The mechanistic results showed that the Cu-functionalized silicon carbide nanotube surface possesses the greatest adsorption energies of -3.780

SUBMITTER: Amodu IO 

PROVIDER: S-EPMC10859909 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature