Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate
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; Wang, JQ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
2016
发表期刊INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
卷号55期号:15页码:4224—4230
文章类型期刊文献
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.
关键词Aqueous-solution Molecular-energies Uranium Seawater Coordination Recovery Spectroscopy Extraction Adsorbent Spectra
DOI10.1021/acs.iecr.5b03217
收录类别SCI
语种英语
WOS记录号WOS:000374812400016
引用统计
被引频次:14[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25722
专题中科院上海应用物理研究所2011-2018年
通讯作者Wu, GZ; Wang, JQ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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GB/T 7714
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,2016,55(15):4224—4230.
APA Zhang, LJ.,Su, J.,Yang, ST.,Guo, XJ.,Jia, YP.,...&Wang, JQ .(2016).Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,55(15),4224—4230.
MLA Zhang, LJ,et al."Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 55.15(2016):4224—4230.
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