The Investigation of Adsorption Behavior of Gas Molecules on FeN3-Doped Graphene

Herein, we have investigated the adsorption behavior of gas molecules, including C2H2, H2S, SO2, SO3, and O2, on FeN3-doped graphene (FeN3-gra). The change of geometric stability, electric structure, and magnetic properties is discussed comprehensively. The results have demonstrated that the stabili...

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Bibliographic Details
Published in:Journal of sensors 2022-01, Vol.2022, p.1-8
Main Authors: Xie, Tingyue, Wang, Ping, Tian, Cuifeng, Zhao, Guozheng, Jia, Jianfeng, He, Chaozheng, Zhao, Chenxu, Wu, Haishun
Format: Article
Language:English
Subjects:
Adsorption
Charge density
Electric properties
Electronic equipment
Energy
Gas sensors
Gases
Graphene
Hydrogen sulfide
Investigations
Magnetic moments
Magnetic properties
Sensors
Substrates
Sulfur trioxide
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Summary:Herein, we have investigated the adsorption behavior of gas molecules, including C2H2, H2S, SO2, SO3, and O2, on FeN3-doped graphene (FeN3-gra). The change of geometric stability, electric structure, and magnetic properties is discussed comprehensively. The results have demonstrated that the stability of the substrate is enhanced by the hybridization between Fe and N atoms in FeN3-gra. Besides, the Fe dopant can enhance the adsorption ability of gases on graphene. The gas molecules all exhibit high binding strength on FeN3-gra especially for SO3 with the adsorption energy of -3.30 eV. The mechanism of interaction between gases and substrate is investigated based on the charge density difference and density of states, which can clarify the distribution of electrons and magnetic moments. Moreover, the high stability and sensitivity of FeN3-gra are promising characters for gas detection. Our research has paved the way for the application of the graphene-based material in gas sensor and electronic instrument.
ISSN:1687-725X
1687-7268
DOI:10.1155/2022/9306741