Enhanced Adsorption of SO2 Molecule on Al- and Si-Doped Pyridinic Nitrogen Doped Graphene


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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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