Molten salt-modified Ti3C2Tx MXene with tunable oxygen-functionalized surfaces for effective detection of NO2 at room temperature

The abundant tunable functional groups and room-temperature sensing properties of MXenes have garnered increasing interest in the field of gas sensing. However, the majority of research has exclusively focused on the combined impact of external substances with MXenes functional groups, with limited exploration into the modulation of MXenes’ intrinsic functional groups. In this work, we successfully produced molten salt-modified Ti 3 C 2 T x MXene (M-Ti 3 C 2 T x ) with tunable oxygen-functionalized surfaces using the molten salt immersion method and employed it as a chemical resistive gas sensor to detect NO 2 at room temperature (RT). Using diverse analytical techniques, we propose the O−addition effect on the surface titanium atoms and the O−substitution effect on the edge carbon atoms, refining the existence form of –O functional groups as well as realizing the effective regulation of the intrinsic functional groups. With a high response (∼25.87%−100 ppm NO 2 , whose response value is five times higher than that of pristine Ti 3 C 2 T x ), relatively rapid response speed (∼99 s−25 ppm NO 2 ), high sensitivity (∼0.29 ppm −1 ), low detection limits (theoretical LoD is 3.3 ppm), good selectivity and long-term stability (maintain stable within 28 days) at RT, the sensor based on M-Ti 3 C 2 T x demonstrates excellent NO 2 sensing performance. To understand the sensing mechanism, density functional theory (DFT) calculations were conducted to explore adsorption behaviors. Theoretical analysis validates that M-Ti 3 C 2 T x has a stronger adsorption capacity for NO 2 (E ad  = −1.149 eV) owing to the formation of covalent bond between the –O functional group and the nitrogen atom of NO 2 . The application of the molten salt can effectively modulate the intrinsic functional groups of MXenes, expanding the scope of MXenes surface modification engineering and creating new opportunities for enhancing the gas sensing capabilities of MXenes.