Two-dimensional metal carbide comrade for tracing CO and CO2

Abstract

Present work aims to develop a two-dimensional graphene-like honeycomb AlC nanostructure as a potential gas sensor to efficiently capture the CO and CO2 gas molecules for purification of pollutants exhausted from fuel engines. Structural, dynamical, electronic and sensing properties of newly predicted hexagonal AlC monolayer (h-AlC) are investigated through first principles calculations based on density functional theory (DFT). Our studies report metallic nature of h-AlC. The real frequency of phonon modes in phonon dispersion curves (PDC) indicates dynamical stability of the h-AlC structure. The sensing ability of the h-AlC increases through the substitution of nearby radii elements B, N, P, and Si without any structural distortion in h-AlC. All calculations of adsorption energy, electronic density of states (DOS), charge transfer mechanism and work function analysis are performed with dispersion corrected density functional theory. The P substituted AlC (P-AlC) shows a strong binding with CO and CO2 molecules with an adsorption energy of −1.069 eV and −0.848 eV respectively. The work function calculation and shorter recovery time (in Peco sec.) of the monolayer confirm its novelty as a sensor.