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A Theoretical Study on the Interaction between Zinc Oxide Cluster (ZnO)3 and Mercury Ion (HgOH+)

  • PHYSICAL CHEMISTRY OF SURFACE PHENOMENA
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Abstract

The interaction between zinc oxide cluster (ZnO)3 in both pure and hydrated forms with mercury ion (HgOH+) has been investigated by using density functional theory (DFT) approach at the GGA-PBE/DZVP level of theory and climbing image – nudged elastic band (CI-NEB) method. The Fukui indices were used to predict the reactivity of the atoms. The adsorption energies were calculated. The results show that HgOH+ ion is strongly chemically adsorbed on the clusters. The adsorption process does not involve a transition state. When zinc oxide clusters were deposited on the mesoporous silica material (SBA-15), the adsorption ability of the assembly (ZnO)3/SBA-15 for HgOH+ is increased comparing to the pristine materials. Furthermore, calculation results show that the (ZnO)3/SBA-15 can adsorb HgOH+ even in the presence of a chloride ion.

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ACKNOWLEDGMENTS

This research was funded by the Vietnam Ministry of Education and Training, grant no. B2018-SPH-47.

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  1. Faculty of Chemistry, Hanoi National University of Education, Cau Giay, Hanoi, Vietnam

    Nguyen Thi Thu Ha, Le Minh Cam, Ngo Hoang Lan & Nguyen Ngoc Ha

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Correspondence to Nguyen Thi Thu Ha or Nguyen Ngoc Ha.

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Nguyen Thi Thu Ha, Cam, L.M., Lan, N.H. et al. A Theoretical Study on the Interaction between Zinc Oxide Cluster (ZnO)3 and Mercury Ion (HgOH+). Russ. J. Phys. Chem. 94, 1199–1207 (2020). https://doi.org/10.1134/S0036024420060126

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