Adsorption Behavior of Environmental Gas Molecules on Pristine and Defective MoSi2N4: Possible Application as Highly Sensitive and Reusable Gas Sensors

Abstract

Inspired by the recent practical application of two-dimensional (2D) nanomaterials as gas sensors, catalysts, and materials for waste gas disposal, herein, the adsorption behaviors of environmental gas molecules, including NO, CO, O2, CO2, NO2, H2O, H2S, and NH3, on the 2D pristine and defective MoSi2N4(MSN) monolayers were systematically investigated using spin-polarized density functional theory (DFT) calculations. Our results reveal that all the gas molecules are physically adsorbed on the MSN surface with small charge transfer, but the electronic structures of NO, NO2, and O2are obviously modified due to the in-gap states. The introduction of N vacancy on the MSN surface enhances the interaction between gas molecules and the substrate, especially for NO2and O2. Interestingly, the adsorption type of NO and CO evolves from physisorption to chemisorption, which may be utilized in NO and CO catalytic reaction. Furthermore, the moderate adsorption strength and obvious changes in electronic properties of H2O and H2S on the defective MSN make them have promising prospects in highly sensitive and reusable gas sensors. This work offers several promising gas sensors based on the MSN monolayer and also provides a theoretical reference of other related 2D materials in the field of gas sensors, catalysts, and toxic gas disposal.