Enhanced Adsorption of SO2 Molecule on Al- and Si-Doped Pyridinic Nitrogen Doped Graphene
- Authors: Yao-Dong Song 1,2, Wang L.3, Wang Q.4
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Affiliations:
- College of Mathematics and Physics, Fujian University of Technology
- State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
- School of Humanities, Fujian University of Technology
- Fujian Provincial Key Laboratory of Advanced Materials Processing and Application, Fujian University of Technology
- Issue: Vol 92, No 12 (2018)
- Pages: 2556-2564
- Section: Physical Chemistry of Surface Phenomena
- URL: https://bakhtiniada.ru/0036-0244/article/view/170265
- DOI: https://doi.org/10.1134/S0036024418120385
- ID: 170265
Cite item
Abstract
The adsorption properties of SO2 molecule on the surface of pyridinic nitrogen doped graphene (4NG), M/4NG and M/2NG (M = Al, Li, Si) are investigated using density functional theory. The adsorption energies have been calculated for the most stable configurations of the molecule on the surface of 4NG, M/4NG, and M/2NG. It is found that M/4NG (M = Al, Si) have significant adsorption energies than that of pyridinic nitrogen doped graphene and M/2NG (M = Al, Si). The doped Li atom did not enhance the interactions between the 4NG and SO2. Furthermore, connecting distance and net electron transfers give the evidence that the SO2 stay on M/4NG (M = Al, Si) by chemisorption. Significant changes in density of states (DOS) show the existing of noteworthy orbital hybridization between SO2 and M/4NG–SO2 (M = Al, Si) during adsorption process which is proving to strong interaction while there is no evidence for hybridization between the SO2 molecule and 4NG. Compared with 4NG, Al/4NG, and Si/4NG may be promising adsorbent for practical applications.
About the authors
Yao-Dong Song
College of Mathematics and Physics, Fujian University of Technology; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences
Author for correspondence.
Email: yaodong909@163.com.cn
China, Fuzhou, Fujian, 350118; Fuzhou, Fujian, 350002
Liang Wang
School of Humanities, Fujian University of Technology
Email: wqt@fjut.edu.cn
China, Fuzhou, Fujian, 350118
Qian-Ting Wang
Fujian Provincial Key Laboratory of Advanced Materials Processing and Application,Fujian University of Technology
Author for correspondence.
Email: wqt@fjut.edu.cn
China, Fuzhou, Fujian, 350118
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