A Density Functional Theory Study of Gas Adsorption (NO, NO2) on Metal Oxides (CuO, Ag2O) Modified Ti3C2O2 Monolayer

Abstract

The adsorption properties of five gases on metal oxides (CuO, Ag2O) modified Ti3C2O2 are studied by the first‐principles density functional theory. The gas sensitivity of nitric oxide, ammonia, nitrogen dioxide, methane, and formaldehyde on metal oxides (CuO, Ag2O) modified Ti3C2O2 is systematically discussed on the aspects of adsorption energy, the density of state, electronic localization function, and desorption time. The results prove that metal oxides (CuO, Ag2O) modification can enhance the adsorption abilities of Ti3C2O2. The adsorption capacity of CuO‐modified Ti3C2O2 is NH3 > NO > NO2 > CH2O > CH4, and the adsorption capacity of Ag2O‐modified Ti3C2O2 is NO > NO2 > CH2O >NH3 > CH4. The NO2 adsorption capacity of Ag2O‐modified Ti3C2O2 is 11.24 times that of pure Ti3C2O2. By comparison, CuO‐modified Ti3C2O2 is more suitable for capturing NO gas than Ag2O‐modified Ti3C2O2, and the former exhibits chemically adsorbed. Considering the results, CuO‐ and Ag2O‐modified Ti3C2O2 can be used as oxynitride gas sensors.