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Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process

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Abstract

In this work a number of computational methods have been applied to study the adsorption of dimethylmercury (DMM) on the (ZnO)6 cluster and the influences of the supports (MgO, SBA-15) and external ions (Cl−, OH−) on the adsorption process: the energy and electronic properties were calculated using Geometry, Frequency, Noncovalent, eXtended Tight Binding method; global minimum was found by using the Artificial Bee Colony algorithm; the Growing String Method was used to scan the potential energy surface to determine the transition states, and the stability of the adsorption products was investigated via molecular dynamic simulations. The calculated results show that the interaction between (ZnO)6 and DMM are both kinetically and thermodynamically favorable. The strong chemisorption of DMM on the (ZnO)6/MgO and (ZnO)6/SBA-15 is the consequence of the interaction between (ZnO)6 cluster and the supports. The higher adsorption affinity toward DMM of (ZnO)6/MgO, compared to (ZnO)6/SBA-15, is due to the synergistic effect of MgO with (ZnO)6. However, in the OH− ion environment, (ZnO)6/SBA-15, reversely, seemed to be a better adsorbent for DMM molecules.

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The data used to support the findings of this study are available from the corresponding author upon request.

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Acknowledgements

This research was funded by the Vietnam Ministry of Education and Training, grant number B2018-SPH-47.

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Authors and Affiliations

  1. Department of Theoretical and Physical Chemistry, Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi, 100000, Vietnam

    Thi Thu Ha Nguyen, Minh Cam Le & Ngoc Ha Nguyen

  2. Surface Analysis and Materials Engineering Research Group, College of Science, Health, Engineering and Education, Murdoch University, 90 South Street, Murdoch, WA, 6150, Australia

    Zhong-Tao Jiang

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  1. Thi Thu Ha Nguyen
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  2. Minh Cam Le
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  3. Zhong-Tao Jiang
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  4. Ngoc Ha Nguyen
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Correspondence to Thi Thu Ha Nguyen or Ngoc Ha Nguyen.

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10450_2020_252_MOESM1_ESM.rar

The xyz files of all studied structures and trajectory files of molecular dynamics simulations are included in Supplementary Information. Supplementary file1 (RAR 9338 kb)

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Nguyen, T.T.H., Le, M.C., Jiang, ZT. et al. Theoretical study on the adsorption ability of (ZnO)6 cluster for dimethylmercury removal and the influences of the supports and other ions in the adsorption process. Adsorption 26, 1335–1344 (2020). https://doi.org/10.1007/s10450-020-00252-1

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