Two-dimensional metal carbide comrade for tracing CO and CO2

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.