| Abstract Scope |
This work presents a comprehensive and transferrable computational framework based on density functional theory (DFT) calculations to provide new insights on gas sensing properties of two-dimensional (2D) Materials. By offering quantitative understanding of chemical bonding, electronic properties, and charge transfer in 2D materials, this framework is a valuable tool for determining surface-adsorbate interactions in different class of 2D materials. To show the capabilities and transferability of this framework, we investigate the gas sensing properties of a newly designed boron-phosphorus monolayer (BP-ML) as well as the pristine and defective monolayer Ti2CX2 (X=F-, O-, OH-) MXenes by analyzing the adsorption energy, charge transfer, and electronic properties of different atmospheric toxic gas molecules (N2O, NO2, NH3, NO, CO2, SO2, CO, COCl2) adsorbed on this 2D materials. Results show a semimetal to metal transition in the case of adsorption of NO2 on BP-ML and strong physisorption of all molecules on both BP-ML and MXenes. |