Modeling Interfacial Interaction between Gas Molecules and Semiconductor Metal Oxides: A New View Angle on Gas Sensing

Abstract With the development of internet of things and artificial intelligence electronics, metal oxide semiconductor (MOS)‐based sensing materials have attracted increasing attention from both fundamental research and practical applications. MOS materials possess intrinsic physicochemical properties, tunable compositions, and electronic structure, and are particularly suitable for integration and miniaturization in developing chemiresistive gas sensors. During sensing processes, the dynamic gas–solid interface interactions play crucial roles in improving sensors’ performance, and most studies emphasize the gas–MOS chemical reactions. Herein, from a new view angle focusing more on physical gas–solid interactions during gas sensing, basic theory overview and latest progress for the dynamic process of gas molecules including adsorption, desorption, and diffusion, are systematically summarized and elucidated. The unique electronic sensing mechanisms are also discussed from various aspects including molecular interaction models, gas diffusion mechanism, and interfacial reaction behaviors, where structure–activity relationship and diffusion behavior are overviewed in detail. Especially, the surface adsorption–desorption dynamics are discussed and evaluated, and their potential effects on sensing performance are elucidated from the gas–solid interfacial regulation perspective. Finally, the prospect for further research directions in improving gas dynamic processes in MOS gas sensors is discussed, aiming to supplement the approaches for the development of high‐performance MOS gas sensors.