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Journal of Molecular Modeling

, 25:364 | Cite as

Theoretical study on simultaneous removal of SO2, NO, and Hg0 over graphene: competitive adsorption and adsorption type change

  • Xiaomin Zhao
  • Kai Li
  • Ping Ning
  • Chi Wang
  • Xin Sun
  • Yixing Ma
  • Xin SongEmail author
  • Lijuan JiaEmail author
  • Xingguang Hao
Original Paper
  • 17 Downloads

Abstract

In this work, the influence of competitive adsorption and the change of charge transfer for simultaneous adsorption removal of SO2, NO, and Hg0 over graphene were investigated using density functional theory method. The results showed that all the adsorptive effect of SO2, NO, and Hg0 were caused by physical interaction. The adsorptive energy of SO2 was the highest, and the adsorptive energy of Hg0 was the lowest. SO2 could be preferentially adsorbed and removed. NO/SO2 and Hg0 had the mutual promotion effect for simultaneous adsorption over graphene surface. SO2 and NO had the mutual inhibition effect for simultaneous adsorption over graphene surface. Compared with single molecular adsorption, the adsorption type of bi-molecular adsorption did not change. However, the simultaneous adsorption changed the adsorption type of Hg0 + SO2 + NO to chemical adsorption due to the interaction among Hg0, SO2, and NO. As such, this study provides a theoretical insight for future application and development.

Graphical abstract

NO/SO2 and Hg0 had the mutual promotion effect for simultaneous adsorption. SO2 and NO had the mutual inhibition effect for simultaneous adsorption.

Keywords

Density functional theory SO2 NO and Hg0 Graphene Competitive adsorption Adsorption type 

Notes

Funding information

This work was supported by National Natural Science Foundation of China (51568067, 21667015, 41807373 and 51708266), Applied Basic Research Fund Project of Yunnan Province (2016FB100), National Key R&D Program of China (2018YFC0213400) and the Analysis and Testing Foundation of Kunming University of Science and Technology.

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Faculty of Environmental Science and EngineeringKunming University of Science and TechnologyKunmingChina
  2. 2.National-Regional Engineering Center for Recovery of Waste Gases from, Metallurgical and Chemical IndustriesKunming University of Science and TechnologyKunmingPeople’s Republic of China
  3. 3.Faculty of Chemical EngineeringKunming University of Science and TechnologyKunmingChina
  4. 4.School of Chemistry and EnvironmentYunnan Minzu UniversityKunmingChina

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