Study on gas adsorption properties (N2, H2, O2, NO, NO2, CO, CO2, SO2, H2S, H2O and NH3) on the O-vacancy-containing Sc2CO2 monolayer

In this work, we have studied the (N2, H2, O2, NO, NO2, CO, CO2, SO2, H2S, H2O, and NH3) gases adsorption properties on the O-vacancy-containing Sc2CO2 monolayer by firstprinciples calculations. We have determined the preferred adsorption positions and the structural features of the O-vacancy-containing Sc2CO2 monolayer after adsorption of different gas molecules.