Study on Gas Adsorption Properties (N2, H2, O2, NO, NO2, CO, CO2, SO2, H2S, H2O and NH3) on the O-vacancy-containing Sc2CO2 Monolayer

Pham Dinh Khang, Luong Le Hai, Nguyen Thi Tham Hong, Vu Van Tuan
2022 VNU Journal of Science Mathematics - Physics  
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 first-principles 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. The adsorption energy and charge transfer from the monolayer to the gas molecules have been calculated. The calculated results show
more » ... that H2, N2, NH3, H2S and H2O molecules are physisorbed, while CO2, CO, NO2, NO, O2 and SO2 molecules are chemisorbed in the neighboring area of the O-vacancy of the Sc2CO2 monolayer. The existence of the O-vacancy significantly enhances the CO and CO2 adsorption intensity of the defect Sc2CO2 monolayer compared to the original Sc2CO2 monolayer. Our results show that the O-vacancy-containing Sc2CO2 monolayer can be used for detecting NO gas as a resistive sensor.
doi:10.25073/2588-1124/vnumap.4653 fatcat:bbxpbbm3lbfa5fkah4k6ozky3e