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Exploring the potential of magnesium clusters as effective adsorbents for gaseous radioactive iodine in nuclear energy applications

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Abstract

The interaction of molecular iodine on Mgn (n = 2–18) clusters has been investigated using first-principles calculations. Structural, adsorption energy and electronic properties of these systems are reported. After structure optimization, the iodine molecule undergoes dissociative adsorption, where the I–I covalent bond of molecular iodine is broken and the dissociative iodine atoms adsorb on the surfaces of the magnesium clusters. The adsorption energy ranging from − 4.335 to − 5.740 eV indicates the chemisorption of I on Mgn clusters. In the same way, for n > 4, Mg-I compounds have bond lengths of 2.694 to 2.937 Å forming ionic bonds and the values of charge transfer in MgnI2 reach − 0.829 to − 0.977 e. The projected density of states (PDOS) of Mg7I2, which has the highest absolute adsorption energy, and Mg16I2, which has the highest amount of charge transfer, demonstrate the strong hybridization between the Mg 3s and the I 5p orbitals. Overall, the change in electronic structure suggests that Mgn clusters might serve as promising adsorbents for the removal of gaseous radioactive iodine.

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Acknowledgements

The authors thank Prof. Huaqing Yang for providing the use of the Material Studio software.

Funding

This work was supported by the Natural Science Foundation of Sichuan Province (22NSFSC3451), the China West Normal University Cultivation Project (20A012), and the Urban & Green Technology Horizontal Technology Coordinating Office (UGT HTCO) Green Seed Fund (NIMR230801aACFUGT) by Agency for Science, Technology and Research (A*STAR).

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Author notes

  1. Na Wang and Jie Zhou contributed equally to this work.

Authors and Affiliations

  1. School of Physics and Astronomy, China West Normal University, Nanchong, 637002, China

    Tingting Song

  2. School of Mathematics and Physics, Southwest University of Science and Technology, Mianyang, 621010, China

    **angjun Kuang

  3. College of Physics, Sichuan University, Chengdu, 641423, China

    Jianqi Qi

  4. Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research (A*STAR), 2 Fusionopolis Way, Innovis #08-03, Singapore, 138634, Republic of Singapore

    Jun Zhou & Shijie Wang

  5. School of Automotive Engineering, Geely University of China, Chengdu, 641423, China

    Peng Sun

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Contributions

Na Wang: Conceptualization, Data Curation, Investigation, Formal Analysis, Writing - Original Draft. Jie Zhou: Conceptualization, Investigation, Formal Analysis, Writing - Original Draft. **angjun Kuang: Investigation, Methodology. Jianqi Qi: Resources, Funding Acquisition. Jun Zhou: Writing-review & editing, Funding Acquisition. Shijie Wang: Writing-review & editing. Tingting Song: Writing-review & editing, Resources, Funding Acquisition. Peng Sun: Writing-review & editing.

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Correspondence to Tingting Song or Peng Sun.

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Wang, N., Zhou, J., Kuang, X. et al. Exploring the potential of magnesium clusters as effective adsorbents for gaseous radioactive iodine in nuclear energy applications. Struct Chem (2024). https://doi.org/10.1007/s11224-024-02346-w

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