Cubine Monolayer as a Super Sensor for NO2 Molecule Detection and Capture

Abstract In this work, the potential application of cubine monolayer as a highly sensitive sensor for the detection and capture of toxic gas molecule NO 2 is investigated by employing density functional theory (DFT) calculations. Eight gas molecules, namely CO, CO 2 , CH 4 , H 2 S, SO 2 , NH 3 , NO, and NO 2 are considered. After examining the adsorption energy, adsorption distance, variation of bond length and Mulliken charge, the results show that only NO 2 molecule present chemical adsorption on cubine monolayer. The calculated work functions and I – V curves indicate that cubine has the highest sensitivity to NO 2 molecules. The adsorption energies decrease following the increase of strain in both A and B directions, when the strain along the A direction reaches 12%, the adsorption energy decreases to −0.686 eV, which shows physical adsorption. This provides a desorption strategy for recycling. The calculations employed in this work indicate that the cubine monolayer can be a prominent candidate for the application of a super sensor to detect and capture NO 2 toxic gas molecules.