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Molecular dynamics and density functional theory simulations of cesium and strontium adsorption on illite/ smectite

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Abstract

Based on molecular dynamics (MD) and density function theory (DFT) simulation, the adsorption mechanisms of Cs+ and Sr2+ on the illite/smectite(I/S) were investigated. The results show that the adsorption of Cs+ is mainly located in the planar sites(PS) and edge sites(ES) of I/S, whereas Sr2+ adsorption occurs primarily in the planar sites(PS) and interlayer sites(IS) of I/S. The adsorption of Cs+ on illite/smectite is mainly the result of the hybridization of p-p and p-d orbitals between Cs+ ions and Si/Al-O tetrahedra. In the coexistence of Cs+ and Sr2+, Sr2+ occupies the central adsorption site on the surface.

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Acknowledgements

This work was supported by National Key Research and Development Program of China (2018YFC1801105), and State Key Laboratory of NBC Protection for Civilian (SKLNBC2020-09, SKLNBC2019-01).

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Authors and Affiliations

  1. State Key Laboratory of NBC Protection for Civilian, Beijing, China

    Kun Zhang, Zhanguo Li, Sheng Qi, Wenzhuo Chen & Shanqiang Wang

  2. National Defence Engineering Institute, Beijing, China

    Kun Zhang

  3. College of Science/Key Laboratory of Ecophysics and Department of Physics, Shihezi University, Xinjiang, China

    Hailong Li

  4. The Eighth Detachment of the Second Mobile Corps of the armed police, Honghe, China

    Shengyang Cui

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  1. Kun Zhang
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Correspondence to Zhanguo Li or Shanqiang Wang.

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Zhang, K., Li, H., Li, Z. et al. Molecular dynamics and density functional theory simulations of cesium and strontium adsorption on illite/ smectite. J Radioanal Nucl Chem 331, 2983–2992 (2022). https://doi.org/10.1007/s10967-022-08348-4

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  • DOI: https://doi.org/10.1007/s10967-022-08348-4

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