Article, 2024

Spectroscopic and theoretical analyses of the reaction of SrO in molten chloride and fluoride salts

Journal of Nuclear Materials, ISSN 1873-4820, 0022-3115, Volume 592, Page 154962, 10.1016/j.jnucmat.2024.154962

Contributors

Kang, Dokyu 0000-0003-2243-1613 [1] [2] Kwon, Choah [3] Yang, Wonseok 0000-0001-9716-9459 [1] [4] Yoon, Seokjoo 0000-0003-2416-4125 [1] Lee, Yunu 0000-0003-1422-9466 [1] Amphlett, James T M 0000-0002-0135-587X [1] [5] Bae, Sang-Eun 0000-0003-2668-8950 [2] Kim, Sangtae 0000-0002-7959-8249 (Corresponding author) [3] Choi, Sungyeol (Corresponding author) [4]

Affiliations

  1. [1] Korea Advanced Institute of Science and Technology
    2. [NORA names: South Korea; Asia, East; OECD];
  2. [2] Korea Atomic Energy Research Institute
    3. [NORA names: South Korea; Asia, East; OECD];
  3. [3] Hanyang University
    4. [NORA names: South Korea; Asia, East; OECD];
  4. [4] Seoul National University
    5. [NORA names: South Korea; Asia, East; OECD];
  5. [5] Seaborg Technologies, Titangade 11, 2200, Copenhagen N, Denmark
    6. [NORA names: Denmark; Europe, EU; Nordic; OECD]

Abstract

In this paper, the reaction of SrO in molten chloride and fluoride systems is investigated using Raman spectroscopy, combined with density functional theory calculations. The formation of Sr4OCl6 was observed in various salt compositions, including LiCl, LiCl-KCl, and LiCl-LiF, at temperatures ranging from 298 K to 923 K. Thermodynamic calculations estimated that Sr4OCl6 is more stable than SrO and SrCl2, while no stable strontium oxyfluoride compound was found. The results were also supported by X-ray analyses: Extended X-ray absorption fine structure analysis indicated that the local structure of Sr in LiCl-KCl and LiCl-LiF consists of one oxygen and six chlorides, corresponding to a complex with a similar local structure of Sr4OCl6. Additionally, Sr4OCl6 was found in LiCl-LiF, and no strontium compound was observed in LiF-KF using X-ray diffraction. These results provide a comprehensive understanding of the dissolution structures of strontium oxyhalide in molten chloride and fluoride systems.

Keywords

Extended X-ray absorption fine structure analysis, LiCl, LiCl-KCl, LiF-KF, Raman spectroscopy, SrCl2, SrO, X-ray, X-ray absorption fine structure analysis, X-ray analysis, X-ray diffraction, analysis, calculations, chloride, complex, composition, compounds, comprehensive understanding, density, density functional theory calculations, diffraction, dissolution, dissolution structures, fine structure analysis, fluoride, fluoride salts, fluoride systems, formation, functional theory calculations, local structure, molten chlorides, oxyfluoride compounds, oxygen, oxyhalides, reaction, results, salt, salt composition, spectroscopy, strontium, strontium compounds, structural analysis, structure, structure of SR, system, temperature, theoretical analysis, theory calculations, thermodynamic calculations, understanding

Funders

  • Korea Institute of Science and Technology
  • Korea Institute of Science & Technology Information
  • National Research Foundation of Korea
  • Ministry of Science and ICT

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