Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic Mixture
In this study, the structure and coordination environment of two 3d transition elements (Ni and Cr) is investigated in a molten chloride salt system. Electronic absorption spectroscopy was employed to elucidate their coordination environment in 3LiCl-2KCl eutectic salt, as a function of temperature....
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MDPI AG
2022-02-01
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| Online Access: | https://www.mdpi.com/1996-1944/15/4/1478 |
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| author | Jon Fuller William Phillips Qi An Ruchi Gakhar |
| author_facet | Jon Fuller William Phillips Qi An Ruchi Gakhar |
| author_sort | Jon Fuller |
| collection | DOAJ |
| description | In this study, the structure and coordination environment of two 3d transition elements (Ni and Cr) is investigated in a molten chloride salt system. Electronic absorption spectroscopy was employed to elucidate their coordination environment in 3LiCl-2KCl eutectic salt, as a function of temperature. Density functional theory (DFT) modeling was used to determine the coordination environment of the transition metal species in the eutectic composition as well as the optical spectra computationally. The Ni<sup>2+</sup>and Cr<sup>3+</sup> exist in a tetrahedral and octahedral coordination environment, respectively, in eutectic salt. The spectra thus obtained were compared with the experimental data; a reasonable qualitative agreement was obtained between experimental and computational Ni<sup>2+</sup> and Cr<sup>3+</sup>spectra, and the coordination of both elements in the eutectic composition were in excellent agreement with the experimentally determined results. Computational results were also obtained for two 4d elements, Mo<sup>3+</sup> and Nb<sup>3+</sup>, with both quantum molecular dynamics (QMD) and hybrid functional optical spectra indicating octahedral coordination. |
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| id | doaj.art-1ce2c6c2db0f48aca5011ac1203e5823 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T21:31:08Z |
| publishDate | 2022-02-01 |
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| spelling | doaj.art-1ce2c6c2db0f48aca5011ac1203e58232023-11-23T20:53:52ZengMDPI AGMaterials1996-19442022-02-01154147810.3390/ma15041478Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic MixtureJon Fuller0William Phillips1Qi An2Ruchi Gakhar3Idaho National Laboratory, Pyrochemistry and Molten Salt Systems Department, Idaho Falls, ID 83415, USAIdaho National Laboratory, Pyrochemistry and Molten Salt Systems Department, Idaho Falls, ID 83415, USADepartment of Chemical and Materials Engineering, University of Nevada, Reno, NV 89577, USAIdaho National Laboratory, Pyrochemistry and Molten Salt Systems Department, Idaho Falls, ID 83415, USAIn this study, the structure and coordination environment of two 3d transition elements (Ni and Cr) is investigated in a molten chloride salt system. Electronic absorption spectroscopy was employed to elucidate their coordination environment in 3LiCl-2KCl eutectic salt, as a function of temperature. Density functional theory (DFT) modeling was used to determine the coordination environment of the transition metal species in the eutectic composition as well as the optical spectra computationally. The Ni<sup>2+</sup>and Cr<sup>3+</sup> exist in a tetrahedral and octahedral coordination environment, respectively, in eutectic salt. The spectra thus obtained were compared with the experimental data; a reasonable qualitative agreement was obtained between experimental and computational Ni<sup>2+</sup> and Cr<sup>3+</sup>spectra, and the coordination of both elements in the eutectic composition were in excellent agreement with the experimentally determined results. Computational results were also obtained for two 4d elements, Mo<sup>3+</sup> and Nb<sup>3+</sup>, with both quantum molecular dynamics (QMD) and hybrid functional optical spectra indicating octahedral coordination.https://www.mdpi.com/1996-1944/15/4/1478HSEDFTmolten saltsLiCl-KCloptical absorption spectroscopy |
| spellingShingle | Jon Fuller William Phillips Qi An Ruchi Gakhar Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic Mixture Materials HSE DFT molten salts LiCl-KCl optical absorption spectroscopy |
| title | Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic Mixture |
| title_full | Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic Mixture |
| title_fullStr | Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic Mixture |
| title_full_unstemmed | Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic Mixture |
| title_short | Local Coordination Environment of 3d and 4d Transition Metal Ions in LiCl-KCl Eutectic Mixture |
| title_sort | local coordination environment of 3d and 4d transition metal ions in licl kcl eutectic mixture |
| topic | HSE DFT molten salts LiCl-KCl optical absorption spectroscopy |
| url | https://www.mdpi.com/1996-1944/15/4/1478 |
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