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Article

First-Principles Insight into Pd-Doped C3N Monolayer as a Promising Scavenger for NO, NO2 and SO2

by 1, 1,* and 2,*
1
College of Engineering and Technology, Southwest University, Chongqing 400715, China
2
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Maria Filipa Ribeiro
Received: 9 April 2021 / Revised: 6 May 2021 / Accepted: 8 May 2021 / Published: 12 May 2021
(This article belongs to the Special Issue State-of-the-Art Nanomaterials and Nanotechnology in China)
The adsorption and sensing behavior of three typical industrial toxic gases NO, NO2 and SO2 by the Pd modified C3N monolayer were studied in this work on the basic first principles theory. Meanwhile, the feasibility of using the Pd doped C3N monolayer (Pd-C3N) as a sensor and adsorbent for industrial toxic gases was discussed. First, the binding energies of two doping systems were compared when Pd was doped in the N-vacancy and C-vacancy sites of C3N to choose the more stable doping structure. The result shows that the doping system is more stable when Pd is doped in the N-vacancy site. Then, on the basis of the more stable doping model, the adsorption process of NO, NO2 and SO2 by the Pd-C3N monolayer was simulated. Observing the three gases adsorption systems, it can be found that the gas molecules are all deformed, the adsorption energy (Ead) and charge transfer (QT) of three adsorption systems are relatively large, especially in the NO2 adsorption system. This result suggests that the adsorption of the three gases on Pd-C3N belongs to chemisorption. The above conclusions can be further confirmed by subsequent deformable charge density (DCD) and density of state (DOS) analysis. Besides, through analyzing the band structure, the change in electrical conductivity of Pd-C3N after gas adsorption was studied, and the sensing mechanism of the resistive Pd-C3N toxic gas sensor was obtained. The favorable adsorption properties and sensing mechanism indicate that the toxic gas sensor and adsorbent prepared by Pd-C3N have great application potential. Our work may provide some guidance for the application of a new resistive sensor and gas adsorbent Pd-C3N in the field of toxic gas monitoring and adsorption. View Full-Text
Keywords: Pd-C3N monolayer; first-principles calculation; toxic gas; adsorption Pd-C3N monolayer; first-principles calculation; toxic gas; adsorption
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MDPI and ACS Style

Peng, R.; Zhou, Q.; Zeng, W. First-Principles Insight into Pd-Doped C3N Monolayer as a Promising Scavenger for NO, NO2 and SO2. Nanomaterials 2021, 11, 1267. https://0-doi-org.brum.beds.ac.uk/10.3390/nano11051267

AMA Style

Peng R, Zhou Q, Zeng W. First-Principles Insight into Pd-Doped C3N Monolayer as a Promising Scavenger for NO, NO2 and SO2. Nanomaterials. 2021; 11(5):1267. https://0-doi-org.brum.beds.ac.uk/10.3390/nano11051267

Chicago/Turabian Style

Peng, Ruochen, Qu Zhou, and Wen Zeng. 2021. "First-Principles Insight into Pd-Doped C3N Monolayer as a Promising Scavenger for NO, NO2 and SO2" Nanomaterials 11, no. 5: 1267. https://0-doi-org.brum.beds.ac.uk/10.3390/nano11051267

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