Quantitative Studies on the Structure of Molten Binary Potassium Molybdates by in Situ Raman Spectroscopy and Quantum Chemistry ab Initio Calculations
文献类型:期刊论文
作者 | Wang, Min1,2,3,4; Simon, Patrick4; Lu, Liming5; Sobol, Alexander A.6; Wang, Jian1,2,3![]() ![]() |
刊名 | ANALYTICAL CHEMISTRY
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出版日期 | 2018-08-07 |
卷号 | 90期号:15页码:9085-9092 |
ISSN号 | 0003-2700 |
DOI | 10.1021/acs.analchem.8b01470 |
通讯作者 | You, Jinglin(jlyou@staff.shu.edu.cn) |
英文摘要 | The quantitative distribution of different species (Q(jklm) and H-i(jkl)mno) in binary potassium molybdate melts has been investigated by in situ high temperature Raman spectroscopy in conjunction with quantum chemistry (QC) ab initio calculations. The symmetric stretching vibrational wavenumbers of molybdenum nonbridging oxygen bonds in high wavenumber range and their respectively corresponding Raman scattering cross sections were determined and analyzed. Deconvolution of the stretching bands of molybdenum nonbridging oxygen bonds of molten Raman spectra by using the Voigt function was carried out. The six-coordinated molybdenum oxygen octahedra [MoO6](6-) have been proposed to be present in molten molybdates, apart from the well-known existence of the four-coordinated [MoO4](2-) tetrahedra. The quantitative analysis of different species in the molten K2MoO4-MoO3 system and their dependence on the content of MoO3, as well as the relationship with the viscosities of the melts, were also discussed. The quantitative results have been integrated with published data on physical and chemical properties of the melts. |
WOS关键词 | SUPERIONIC CONDUCTING GLASSES ; EFFECTIVE CORE POTENTIALS ; ALKALI-METAL MOLYBDATES ; SYSTEM AGI-AG2O-MOO3 ; MOLECULAR CALCULATIONS ; FT-RAMAN ; TEMPERATURE ; SPECTRA ; MELTS ; SCATTERING |
资助项目 | National Natural Science Foundation of China[21773152] ; National 111 project[D17002] ; Shanghai Committee of Science and Technology Fund, China[12520709200] ; Open Project Program of the State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2015-01] ; Open Project Program of the State Key Laboratory of Advanced Special Steel, Shanghai University, China[SKLASS2017-02] ; Independent Research and Development Project of State Key Laboratory of Advanced Special Steel, Shanghai University[SKLASS 2016-Z01] ; Special Fund Project of Shanghai Municipality for Science and Technology Development[YDZX20173100001316] ; China Scholarship Council[201706890047] ; CSIRO Minerals Down Under Flagship of Australia |
WOS研究方向 | Chemistry |
语种 | 英语 |
WOS记录号 | WOS:000441476600049 |
出版者 | AMER CHEMICAL SOC |
资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; 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源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/37769] ![]() |
专题 | 合肥物质科学研究院_中科院安徽光学精密机械研究所 |
通讯作者 | You, Jinglin |
作者单位 | 1.Shanghai Univ, State Key Lab Adv Special Steel, Shanghai 200072, Peoples R China 2.Shanghai Univ, Shanghai Key Lab Adv Ferromet, Shanghai 200072, Peoples R China 3.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China 4.Univ Orleans, CNRS, CEMHTI, C590055,UPR3079, F-45071 Orleans 2, France 5.CSIRO Mineral Resources, Technol Court, Pullenvale, Qld 4069, Australia 6.Russian Acad Sci, Prokhorov Gen Phys Inst, Vavilova 38, Moscow 119991, Russia 7.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Anhui, Peoples R China |
推荐引用方式 GB/T 7714 | Wang, Min,Simon, Patrick,Lu, Liming,et al. Quantitative Studies on the Structure of Molten Binary Potassium Molybdates by in Situ Raman Spectroscopy and Quantum Chemistry ab Initio Calculations[J]. ANALYTICAL CHEMISTRY,2018,90(15):9085-9092. |
APA | Wang, Min.,Simon, Patrick.,Lu, Liming.,Sobol, Alexander A..,Wang, Jian.,...&You, Jinglin.(2018).Quantitative Studies on the Structure of Molten Binary Potassium Molybdates by in Situ Raman Spectroscopy and Quantum Chemistry ab Initio Calculations.ANALYTICAL CHEMISTRY,90(15),9085-9092. |
MLA | Wang, Min,et al."Quantitative Studies on the Structure of Molten Binary Potassium Molybdates by in Situ Raman Spectroscopy and Quantum Chemistry ab Initio Calculations".ANALYTICAL CHEMISTRY 90.15(2018):9085-9092. |
入库方式: OAI收割
来源:合肥物质科学研究院
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