Adsorption Behavior of Environmental Gas Molecules on Pristine and Defective MoSi2N4: 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, O2, CO2, NO2, H2O, H2S, and NH3, on the 2D pristine and defective MoS...
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Published in | ACS omega Vol. 7; no. 10; pp. 8706 - 8716 |
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Main Authors | , , , , , , , |
Format | Journal Article |
Language | English |
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American Chemical Society
15.03.2022
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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 enhances the interaction between gas molecules and the substrate, especially for NO2 and 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. |
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AbstractList | 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 enhances the interaction between gas molecules and the substrate, especially for NO2 and 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. 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 2 , CO 2 , NO 2 , H 2 O, H 2 S, and NH 3 , on the 2D pristine and defective MoSi 2 N 4 (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 2 , and O 2 are 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 NO 2 and O 2 . 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 H 2 O and H 2 S 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. 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 enhances the interaction between gas molecules and the substrate, especially for NO2 and 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.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 enhances the interaction between gas molecules and the substrate, especially for NO2 and 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. |
Author | Sa, Rongjian Xiao, Chengwei Cui, Zhitao Li, Qiao-hong Ma, Zuju Sun, Xueqin Du, Wei Gao, Shuaishuai |
AuthorAffiliation | State Key Laboratory of Structural Chemistry Minjiang University Institute of Oceanography, Ocean College School of Materials Science and Engineering School of Environmental and Materials Engineering Anhui University of Technology |
AuthorAffiliation_xml | – name: State Key Laboratory of Structural Chemistry – name: School of Environmental and Materials Engineering – name: Institute of Oceanography, Ocean College – name: Anhui University of Technology – name: School of Materials Science and Engineering – name: Minjiang University |
Author_xml | – sequence: 1 givenname: Chengwei surname: Xiao fullname: Xiao, Chengwei organization: School of Environmental and Materials Engineering – sequence: 2 givenname: Zuju orcidid: 0000-0001-5687-862X surname: Ma fullname: Ma, Zuju email: zjma@outlook.com organization: School of Environmental and Materials Engineering – sequence: 3 givenname: Rongjian orcidid: 0000-0002-8515-2438 surname: Sa fullname: Sa, Rongjian organization: Minjiang University – sequence: 4 givenname: Zhitao surname: Cui fullname: Cui, Zhitao organization: Anhui University of Technology – sequence: 5 givenname: Shuaishuai surname: Gao fullname: Gao, Shuaishuai organization: School of Environmental and Materials Engineering – sequence: 6 givenname: Wei surname: Du fullname: Du, Wei organization: School of Environmental and Materials Engineering – sequence: 7 givenname: Xueqin surname: Sun fullname: Sun, Xueqin organization: School of Environmental and Materials Engineering – sequence: 8 givenname: Qiao-hong orcidid: 0000-0001-9286-3580 surname: Li fullname: Li, Qiao-hong organization: State Key Laboratory of Structural Chemistry |
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Title | Adsorption Behavior of Environmental Gas Molecules on Pristine and Defective MoSi2N4: Possible Application as Highly Sensitive and Reusable Gas Sensors |
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