Enhanced Room-Temperature NO2 Sensing through Deep Functional Group Hybridization in Nitrogen-Doped Monolayer Ti3C2Tx

Nitrogen dioxide (NO2) is a significant environmental and human health hazard. Current NO2 sensors often lack sensitivity and selectivity under ambient conditions. This study investigates ammonia pyrolysis modification of monolayer Ti3C2Tx MXene to enhance NO2 detection at room temperature. Nitrogen-doped Ti3C2Tx demonstrates a substantial improvement in sensitivity, with a response of 8.87% to 50 ppm of NO2 compared to 0.65% for the original sensor, representing a 13.8-fold increase. The nitrogen-doped sensor also exhibits superior selectivity and linearity for NO2 under ambient conditions. Theoretical analysis shows that nitrogen incorporation promotes enhanced interaction between Ti3C2Tx and its surface oxygen-containing functional groups through electronic hybridization, resulting in improved adsorption energy (1.80 |eV|) and electron transfer efficiency (0.67 |e|) for NO2, thereby enhancing its gas-sensing performance. This study highlights the potential of ammonia pyrolysis-treated Ti3C2Tx MXene for advancing NO2 sensor technologies with heightened performance at room temperature.