Extended X-ray Absorption Fine Structure and Density Functional Theory Studies on the Complexation Mechanism of Amidoximate Ligand to Uranyl Carbonate

doi:10.1021/acs.iecr.5b03217

CAS OpenIR > 中科院上海应用物理研究所2011-2020年

	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
Source Publication	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN	0888-5885
Volume	55 Issue:15 Pages:4224—4230
Subtype	期刊文献
Abstract	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.
Keyword	Aqueous-solution Molecular-energies Uranium Seawater Coordination Recovery Spectroscopy Extraction Adsorbent Spectra
DOI	10.1021/acs.iecr.5b03217
Indexed By	SCI
Language	英语
WOS ID	WOS:000374812400016
Citation statistics
Document Type	期刊论文
Identifier	http://ir.sinap.ac.cn/handle/331007/25722
Collection	中科院上海应用物理研究所2011-2020年
Corresponding Author	Wu, GZ; Wang, JQ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
Recommended Citation 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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