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

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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.

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

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Funding

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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Authors and Affiliations

  1. Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming, 650500, China

    Xiaomin Zhao, Kai Li, Ping Ning, Xin Sun, Yixing Ma, Xin Song & Xingguang Hao

  2. National-Regional Engineering Center for Recovery of Waste Gases from, Metallurgical and Chemical Industries, Kunming University of Science and Technology, Kunming, 650500, People’s Republic of China

    Kai Li & Ping Ning

  3. Faculty of Chemical Engineering, Kunming University of Science and Technology, Kunming, 650500, China

    Chi Wang

  4. School of Chemistry and Environment, Yunnan Minzu University, Kunming, 650500, China

    Lijuan Jia

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  1. Xiaomin Zhao
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  2. Kai Li
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  5. Xin Sun
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  7. Xin Song
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Correspondence to Xin Song or Lijuan Jia.

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Zhao, X., Li, K., Ning, P. et al. Theoretical study on simultaneous removal of SO2, NO, and Hg0 over graphene: competitive adsorption and adsorption type change. J Mol Model 25, 364 (2019). https://doi.org/10.1007/s00894-019-4254-6

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