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CAS OpenIR  > 中科院上海应用物理研究所2011-2017年  > 期刊论文
题名:
Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate
作者: Zhang, LJ; Su, J; Yang, ST; Guo, XJ; Jia, YP; Chen, N; Zhou, J; Zhang, S; Wang, S; Li, J; Li, JY; Wu, GZ; Wang, JQ
刊名: INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
出版日期: 2016
卷号: 55, 期号:15, 页码:4224—4230
关键词: AQUEOUS-SOLUTION ; MOLECULAR-ENERGIES ; URANIUM ; SEAWATER ; COORDINATION ; RECOVERY ; SPECTROSCOPY ; EXTRACTION ; ADSORBENT ; SPECTRA
DOI: 10.1021/acs.iecr.5b03217
通讯作者: Wu, GZ ; Wang, JQ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
文章类型: 期刊文献
英文摘要: To shed some light on the uranium extraction mechanism of amidoximate (AO) ligands from uranyl carbonate solution, we present experimental data taken using extended X-ray absorption fine structure at the U L-3 edge and theoretical calculation results. The EXAFS data were well simulated and confessedly shows that AO ligands directly substitute the CO32- group in the equatorial plane to form a stable [UO2(CO3)(3-x)(AO)(x)]((4-x)-) complex. Density functional theory calculation indicates that although they have a slightly weaker electrostatic attraction than CO32- ligands, AO ligands display stronger binding capability to uranyl because of the remarkable orbital hybridization between U 5f/6d and (N,O)2p in the uranyl-AO complex. This finding provides strong evidence supporting the substitutional mechanism, which implies that cationic adsorbents are preferred in the further design of higher efficient adsorbents, and furthermore highlights the crucial role of the covalent effect in the extraction process.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000374812400016
ISSN号: 0888-5885
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25722
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Zhang, LJ,Su, J,Yang, ST,et al. Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2016-01-01,55(15):4224—4230.
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