Molecular dynamics simulation of adsorption of toxic gas molecules CO, CO2 and NH3 by Ti2C layer and nanotube

In this study, the LAMMPS molecular dynamics calculation code is used for the first time to simulate the absorption of toxic gas molecules, CO, CO2 and NH3 by Ti2C monolayer and nanotube, classified as Maxene materials. The results show that the Ti2C nanotube exhibits higher sensitivity to the three toxic gases than its layer. This nanotube has the highest selectivity and sensitivity for absorbing of CO molecules. The results demonstrated that the dimension of the structure has an essential effect on the amount of sensitivity and selectivity of the structure as a gas sensor. The results of this study will be helpful for experimental and computational studies in the field of gas sensors at room temperature.