The adsorption properties of five gases on metal oxides (CuO, Ag 2 O) modified Ti 3 C 2 O 2 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, Ag 2 O) modified Ti 3 C 2 O 2 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, Ag 2 O) modification can enhance the adsorption abilities of Ti 3 C 2 O 2 . The adsorption capacity of CuO‐modified Ti 3 C 2 O 2 is NH 3 > NO > NO 2 > CH 2 O > CH 4 , and the adsorption capacity of Ag 2 O‐modified Ti 3 C 2 O 2 is NO > NO 2 > CH 2 O >NH 3 > CH 4 . The NO 2 adsorption capacity of Ag 2 O‐modified Ti 3 C 2 O 2 is 11.24 times that of pure Ti 3 C 2 O 2 . By comparison, CuO‐modified Ti 3 C 2 O 2 is more suitable for capturing NO gas than Ag 2 O‐modified Ti 3 C 2 O 2 , and the former exhibits chemically adsorbed. Considering the results, CuO‐ and Ag 2 O‐modified Ti 3 C 2 O 2 can be used as oxynitride gas sensors.
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Su et al. (2024) studied this question.
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