Investigation of Carbon Dioxide Interaction with Transition Metal Dichalcogenides by First Principles

Two-dimensional transition metal dichalcogenides are widely used in gas sensors. In this work, the interaction of CO2 molecules with MX2-H and MX2-T' (where М = W, Mo, аnd X = Se, S) is investigated using first-principle methods. The adsorption energies, charge transfer, and electron localization function are computed for different adsorption structures. It was shown, that during the interaction of CO2 molecule to all investigated 2D materials, the physisorption takes place. Two-dimensional materials WSe2-H and WSe2-T' are proposed for use as sensitive materials in impedance gas sensors, because the energy of CO2 adsorption has the lowest values on these materials.