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

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017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
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	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
ISSN号	0888-5885
通讯作者	Wu, GZ ; Wang, JQ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/25722]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 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.