Gas Adsorption on the Co2Te3 Monolayer: Density Functional Theory Study

Abstract

We report a numerical investigation of the chemical adsorption of acetone and carbon dioxide gases by a cobalt telluride (III) 2D layer. Calculations were performed using first principles calculations within the density functional theory to evaluate the adsorbed gas impact on the material’s conductivity. The adsorption of carbon dioxide was found to significantly affect the Co₂Te₃ monolayer electronic structure and its electrical conductivity, which is not observed in the case of acetone. This letter demonstrates that the calculated bond formation energy for carbon dioxide is approximately 2 times higher than that for the acetone. It proved that the quasi-2D cobalt telluride (III) could be introduced as a selective electrochemical sensor for carbon dioxide in quick medical diagnoses and other technological applications.