| Abstract Scope |
This work presents a transferrable computational framework based on density functional theory (DFT) to analyze the gas sensing capabilities of pristine and defective two-dimensional (2D) materials. We investigate the gas sensing properties of different 2D materials such as Si2BN, Ti2CX2 (X=F, O, OH) MXenes, BP, and RuC, by analyzing the adsorption energy, charge transfer, electronic properties, and desorption time of different atmospheric toxic gas molecules (N2O, NO2, NH3, NO, CO2, COCl2) adsorbed on these 2D materials. Results show considerable charge transfer from the gas molecules via a stable physisorption process. And the low adsorption energy of gas molecules during the interaction with the 2D materials signifies the possibility of a large number of adsorption-desorption cycles with an ultra-low temperature-dependent recovery time suitable for efficient gas sensors. |