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Raman Spectroscopic and Theoretical Study of Scandium Fluoride and Oxyfluoride Anions in Molten FLiNaK
Wang, CY; Chen, XT; Wei, R; Gong, Y
2020
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume124Issue:30Pages:6671-6678
Subtype期刊论文
AbstractThe speciation in the FLiNaK-ScF3 and FLiNaK-ScF3-Li2O melts above 873 K was investigated by Raman spectroscopy and density functional theory (DFT) calculations. Binary scandium fluoride anions in the form of ScF52- and ScF63- were identified in molten FLiNaK containing 20 mol % ScF3, which were not affected by either temperature or alkali cations in molten fluoride. With the addition of Li2O into the FLiNaK-ScF3 (20 mol %) melt, ternary scandium oxyfluoride anion Sc2OF62- was formed and dominated the spectrum, and it was characterized to possess a linear Sc-O-Sc geometry with two ScF3 moieties bridged by a single oxygen atom. Further increase in Li2O content to 40 mol % resulted in the formation of the second oxyfluoride anion Sc2O2F64- containing a rhombic Sc2O2 ring, while the Raman bands due to Sc2OF62- disappeared. When the Li2O concentration went beyond 40 mol %, the sample was no longer homogeneous due to the appearance of insoluble scandium oxide on the surface of the melt, suggesting that scandium oxide is formed via the reactions of ScF52- and ScF63- with O-2(-) in molten FLiNaK mediated by Sc2OF62- and Sc2O2F64-.
KeywordDENSITY-FUNCTIONAL THEORY HIGH-TEMPERATURE NMR BIS(TRIFLUOROMETHANESULFONYL) IMIDE ANION IONIC LIQUID VIBRATIONAL-SPECTRA RARE-EARTH MOLECULAR-DYNAMICS LOCAL-STRUCTURE BINARY MELTS BASIS-SET
DOI10.1021/acs.jpcb.0c06021
Indexed BySCI
Language英语
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Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/33102
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Chinese Acad Sci, Shanghai Inst Appl Phys, Dept Radiochem, Shanghai 201800, Peoples R China
2.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Wang, CY,Chen, XT,Wei, R,et al. Raman Spectroscopic and Theoretical Study of Scandium Fluoride and Oxyfluoride Anions in Molten FLiNaK[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2020,124(30):6671-6678.
APA Wang, CY,Chen, XT,Wei, R,&Gong, Y.(2020).Raman Spectroscopic and Theoretical Study of Scandium Fluoride and Oxyfluoride Anions in Molten FLiNaK.JOURNAL OF PHYSICAL CHEMISTRY B,124(30),6671-6678.
MLA Wang, CY,et al."Raman Spectroscopic and Theoretical Study of Scandium Fluoride and Oxyfluoride Anions in Molten FLiNaK".JOURNAL OF PHYSICAL CHEMISTRY B 124.30(2020):6671-6678.
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