Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT)
Liu, ST; Su, T; Cheng, JH; An, XH; Zhang, P; Liu, HT; Yao, SD; Xie, LD; Hou, HQ
2017
发表期刊JOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
卷号242期号:-页码:1052-1057
文章类型期刊论文
摘要FLiBe (2LiF-BeF2) molecular structure was investigated by infrared (IR) absorption spectroscopy combined with density functional theory (DFT) calculations. An instrument was designed and implemented to obtain the in situ IR absorption spectra of molten FLiBe salt. IR absorption spectrum of molten FLiBe salt was obtained at 600 degrees C and the spectra assignment were aided with the density functional theory (DFT) calculations, which indicated that liquid FLiBe salt can form fluoberyllate of [BeF4](2-). The IR spectrum of FLiBe powder acquired at room temperature furthers to imply that [BeF4](2-) was formed and combined with two Li+ to make neutral molecule of Li2BeF4. Based on the geometry optimization, absorption peaks were also assigned and detailed vibration information was supplied. 2017 Elsevier B.V. All rights reserved.
关键词Raman-spectra Vibrational-spectra Reflection Spectra Fluoride Salts Ir Reactor Chemistry Nitrates Lif-bef2 Liquids
DOI10.1016/j.molliq.2017.07.051
关键词[WOS]RAMAN-SPECTRA ; VIBRATIONAL-SPECTRA ; REFLECTION SPECTRA ; FLUORIDE SALTS ; IR ; REACTOR ; CHEMISTRY ; NITRATES ; LIF-BEF2 ; LIQUIDS
收录类别SCI
语种英语
WOS记录号WOS:000412607300119
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文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28711
专题中科院上海应用物理研究所2011-2018年
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Liu, ST,Su, T,Cheng, JH,et al. Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT)[J]. JOURNAL OF MOLECULAR LIQUIDS,2017,242(-):1052-1057.
APA Liu, ST.,Su, T.,Cheng, JH.,An, XH.,Zhang, P.,...&Hou, HQ.(2017).Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT).JOURNAL OF MOLECULAR LIQUIDS,242(-),1052-1057.
MLA Liu, ST,et al."Investigation on molecular structure of molten Li2BeF4 (FLiBe) salt by infrared absorption spectra and density functional theory (DFT)".JOURNAL OF MOLECULAR LIQUIDS 242.-(2017):1052-1057.
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