biostudies-literatureXiao CFujian Institute of Research on the Structure of Matter, Chinese Academy of SciencesNational Natural Science Foundation of China8706-8716https://www.ebi.ac.uk/biostudies/studies/S-EPMC8928539biostudies-literatureUnknown7(10)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, O<sub>2</sub>, CO<sub>2</sub>, NO<sub>2</sub>, H<sub>2</sub>O, H<sub>2</sub>S, and NH<sub>3</sub>, on the 2D pristine and defective MoSi<sub>2</sub>N<sub>4</sub> (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, NO<sub>2</sub>, and O<sub>2</sub> are obviously modified due to the in-gap states. The introduction of N vacancy on the MSN surface enhaACS omegaAdsorption Behavior of Environmental Gas Molecules on Pristine and Defective MoSi<sub>2</sub>N<sub>4</sub>: Possible Application as Highly Sensitive and Reusable Gas Sensors.PMC89285392150117721771182Li QHSa RCui ZDu WMa ZSun XXiao CGao SfalseAdsorption Behavior of Environmental Gas Molecules on Pristine and Defective MoSi<sub>2</sub>N<sub>4</sub>: Possible Application as Highly Sensitive and Reusable Gas Sensors.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, O<sub>2</sub>, CO<sub>2</sub>, NO<sub>2</sub>, H<sub>2</sub>O, H<sub>2</sub>S, and NH<sub>3</sub>, on the 2D pristine and defective MoSi<sub>2</sub>N<sub>4</sub> (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, NO<sub>2</sub>, and O<sub>2</sub> are obviously modified due to the in-gap states. The introduction of N vacancy on the MSN surface enha2022-01-01T00:00:00Z2022 Mar2025-04-18T14:14:25.688Z2025-04-04T20:23:08.767ZS-EPMC89285393530947110.1021/acsomega.1c06860