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Diffusion Mechanism of Nitrobenzene in Hydrophilic, Hydrophobic, and Their Composite Ionic Liquids

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Abstract

As the nonaqueous electrolytes featured with stable conductivity, ionic liquids (ILs) have attracted intense interest in electrochemical applications, including the electroreduction of toxic materials. To fundamentally understand the diffusion mechanism in electroreduction of toxic nitrobenzene (PhNO2) in ILs plays the vital importance in designing effective experimental processes. However, such diffusion is highly reliant on the properties, i.e. hydrophilicity or hydrophobicity, of ILs, which has been rarely studied theoretically. Here, we performed a systematic study on the diffusion mechanism of electroreduction of PhNO2 in the ILs with their properties varied. We designed the diffusion models of nitrobenzene in pure hydrophilic (PHIL), pure hydrophobic (PHOB) and equal volume ratio composite (EVRC) ILs, and then applied molecular dynamics (MD) simulation to explore the diffusion mechanism. The results show that the structural difference of anions is the key to the diffusion variation before and after the mixture of PHIL and PHOB ILs. The interaction essence between nitrobenzene and ionic liquid was explored from the analysis of radial distribution function (RDF), and the existence of Coulomb interaction was verified by density functional theory (DFT). These calculated results can provide a theoretical reference for diffusion process of PhNO2 electroreduction in the ionic liquid.

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ACKNOWLEDGMENTS

Dr. Jianping Zeng, Mr. Liang Chen, Mr. Yousheng Xu and Prof. Song Chen acknowledge the financial support from University-Industry Cooperation Research Project in Jiangsu (No. YG2020051405) and 2020 College Students Innovation Training Program Project of Yancheng Institute of Technology (Provincial key, No. 7).

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Yancheng Institute of Technology, 224051, Yancheng, China

    Jianping Zeng, Liang Chen & Song Chen

  2. Research School of Chemistry, The Australian National University, 2601, Canberra, Australian Capital Territory, Australia

    Jianping Zeng

  3. Jiangsu Zhongzhan Vehicle Parts Co., Ltd, Jiangsu, 224051, Yancheng, China

    Yousheng Xu

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  1. Jianping Zeng
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  2. Liang Chen
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Correspondence to Song Chen.

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Jianping Zeng, Chen, L., Xu, Y. et al. Diffusion Mechanism of Nitrobenzene in Hydrophilic, Hydrophobic, and Their Composite Ionic Liquids. Prot Met Phys Chem Surf 56, 886–896 (2020). https://doi.org/10.1134/S2070205120050305

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