Gas adsorption properties (N2, H2, O2, NO, NO2, CO, CO2, and SO2) on a Sc2CO2 monolayer: a first-principles study

Abstract

In this work, we study the adsorption properties of N₂, H₂, O₂, NO, NO₂, CO, CO₂, and SO₂ on a Sc₂CO₂ monolayer based on first-principles calculations from density functional theory. The structural properties of the Sc₂CO₂ monolayer after adsorption of various gases have been elucidated. The preferred adsorption sites for each gas are determined. It has been established that the CO₂, CO, H₂ and N₂ molecules are physically adsorbed on the Sc₂CO₂ monolayer, while the NO, SO₂, NO₂, and O₂ molecules are chemically adsorbed on the Sc₂CO₂ monolayer. The chemical adsorption of O₂ molecules, which are a fundamental component of air, significantly changes the electronic properties of the Sc₂CO₂ monolayer. This fact limits the prospect of application of the Sc₂CO₂ monolayer in gas sensors or capture of toxic gases such as SO₂ and NO.