Reactive Molecular Dynamics Study of the Ti2C Monolayer and Nanotube: Promising Candidates for CO and CO2 Gas Sensors

Gas sensors are essential for protecting humans against hazardous gases such as flammable and toxic gases. Unlike traditional gas sensors, MXenes gas sensors act at room temperature, Which is a good advantage. In this work Reactive molecular dynamics simulation calculations were run through the canonical ensemble calculation method with the Nosé Hoover thermostat temperature controller at T=298 K and the dynamic condition of the simulation was based on the popular Verlet algorithm with a time step of  0.01 fs and conducted MD simulation for 0.3 ns.  the ReaxFF force field allowed atoms to break and form bonds with other atoms during the simulation, So it is a powerful force field. Adsorption of the CO and CO2 pollution gas molecules by Ti2C monolayer and nanotube was investigated and adsorption weight percentages were reported. Results show that Ti2C monolayer, and nanotube, have more adsorbed weight percentage against CO2 pollution gas molecules than CO one, and two gases have more affinity to the Ti2C monolayer than Ti2C nanotube.