MgCl₂-Mediated Mechanisms of Oxygen Solubility in Molten Chlorides.

Authors

Woei Jer Ng, Kateryna Goloviznina, František Šimko, Mathieu Salanne, Aydar Rakhmatullin

Published in

Inorganic chemistry. Jul 14, 2026. Epub Jul 14, 2026.

Abstract

In molten salt reactors, oxygen impurities accelerate structural material corrosion. Moreover, the ingress of oxide species may promote the formation of insoluble actinide oxychlorides or oxides, potentially raising safety concerns. To limit the undesired precipitation of such phases, MgCl₂ has been proposed as a complementary fuel component to sequester oxygen by enhancing the solubility of actinide oxide species. In this study, we provide direct, molecular-level evidence of an MgCl₂-mediated oxygen solubility mechanism. This was achieved through high-temperature ¹⁷O nuclear magnetic resonance spectroscopy on NaCl-MgCl₂-LaCl₃ melts with various amounts of dissolved ¹⁷O-enriched LaOCl, corroborated by classical molecular dynamics with the polarizable ion model and first-principles NMR calculations. Experiment and simulation both show that adding MgCl₂ promotes the sharing of O^2- coordination between Mg²⁺ and La³⁺ ions, disrupting La-O clustering that facilitates oxide precipitation. Altogether, these results establish a mechanistic framework for tuning oxygen speciation and solubility through compositional design in high-temperature molten salt systems.

PMID:
42447481
Bibliographic data and abstract were imported from PubMed on 15 Jul 2026.

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