Interface Engineering of MXene using ZSM-5 Molecular Sieve: Atomic-Level Charge Transfer Pathways for Ultra-Sensitive NO2 Detection

Abstract

Nitrogen dioxide (NO₂) is a highly toxic air pollutant that endangers human health, environmental sustainability, and ecosystems. To address this issue, we designed an inorganic heterogeneous interface by integrating ZSM-5 molecular sieves with MXene via a facile synthesis route. This unique architecture synergizes the dual cross-channel framework of ZSM-5 and the high electrical conductivity and abundant surface functional groups of MXene. This combination greatly enhances electron transfer kinetics, interfacial NO₂ adsorption, and gas sensing properties. The optimized MXene/ZSM-5 nanocomposite achieves an ultra-low NO₂ detection limit of 1 ppm. Its response is 79.78% higher than that of original MXene. The nanocomposite also exhibits excellent stability and significant anti-interference properties. Correlation studies confirm consistent performance across humidity and atmospheric conditions. Density functional theory (DFT) calculations elucidated the charge transfer pathways and adsorption mechanisms at the atomic level that enhance sensitivity. By pioneering the MXene/ZSM-5 interface and systematically investigating its gas interaction kinetics, this work provides fundamental insights for designing next-generation MXene-based gas sensors.