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Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scattering and Density Functional Theory

  • STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
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Abstract

Structure of ternary nitrate molten salt (Hitec, 53% KNO3–7% NaNO3–40% NaNO2) at different temperatures were studied with X-ray scattering and density functional theory (DFT). The theoretical partial radial distribution functions were given by model design and theoretical calculations. Na+ forms hexa-coordinate octahedron local structure with the Na–O distances in the range of 2.44–2.46 Å. The K–O distances are in the range of 2.78–2.74 Å. Model fitting and DFT calculations show that Na+/K+ contact with \({\text{NO}}_{2}^{ - }\)/\({\text{NO}}_{3}^{ - }\) form monodentate ligand or bidentate ligand. With the temperature increasing, for Na+, the proportion of monodentate ligand decreased from 78.4 to 73.9%, and the proportion of bidentate ligand increased from 21.6 to 26.1%. For K+, the ratio of monodentate ligand decreased from 65.6 to 61.4%, and the ratio of bidentate ligand increased from 34.4 to 38.6%.

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ACKNOWLEDGMENTS

This work was financially supported by the NSFC (no. 201973106), the West Light Foundation of CAS (Y910041014), and the Natural Science Fund of Qinghai Province (2019-ZJ-7001).

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Authors and Affiliations

  1. Key Laboratory of Comprehensive and Highly Efficient Utilization of Salt Lake Resources, Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, 810008, Qinghai, China

    Jiying Zhao, Yongquan Zhou, Guangguo Wang, Hongyan Liu & Li Han

  2. School of Chemistry and Chemical Engineering Qinghai Normal University, 810008, QingHai, China

    Jiying Zhao, Lin Yang & Wenhua Zhang

  3. Key Laboratory of Salt Lake Resources Chemistry of Qinghai Province, 810008, Xining, China

    Yongquan Zhou, Guangguo Wang, Hongyan Liu & Li Han

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  1. Jiying Zhao
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  2. Yongquan Zhou
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  3. Guangguo Wang
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  4. Lin Yang
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  5. Wenhua Zhang
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  6. Hongyan Liu
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Correspondence to Jiying Zhao or Yongquan Zhou.

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Zhao, J., Zhou, Y., Wang, G. et al. Structure of Ternary Nitrate Molten Salt (Hitec) by X-ray Scattering and Density Functional Theory. Russ. J. Phys. Chem. 95, 1185–1193 (2021). https://doi.org/10.1134/S0036024421060327

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  • DOI: https://doi.org/10.1134/S0036024421060327

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