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 O₂ are obviously modified due to the in-gap states. The introduction of N vacancy on the MSN surface enha

SUBMITTER: Xiao C 

PROVIDER: S-EPMC8928539 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature