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

Abstract

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.