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Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X-ray Absorption Spectroscopy and Density Functional Theory Calculation
Hu, Jiugang; Chen, Qiyuan; Hu, Huiping; Jiang, Zheng(姜政); Wang, Duo; Wang, Shubin; Li, Yaomin
2013
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume117Issue:47Pages:CONCATENATE(Sheet1!I210,-Sheet1!J210)
AbstractA microscopic investigation on the extraction process of copper(II) in ammoniacal solutions has been performed by X-ray absorption spectroscopy (XAS) and density functional theory (DFT) calculation. The structural change of copper(II) species in ammoniacal solution has been derived from X-ray absorption near-edge spectroscopy (XANES) by principal component analysis and linear combination fitting. It was found that the coordination structure of the extracted copper complex in the organic phases is planar square and independent of the aqueous pH, whereas the geometries of copper(II) species in ammoniacal solutions changed from axially elongated octahedron to distorted planar square with increase of pH. The coordination geometry and structural parameters of copper(II) species were further obtained by extended X-ray absorption fine structure (EXAFS) fitting and DFT calculation with the B3LYP functional. These results reveal that the formation of tetracoordinated copper(II) ammine species can evidently inhibit the copper extraction reaction. Thus, the extraction mechanism of copper(II) in ammoniacal solutions has been elucidated in view of the microscopic structural aspects of copper species in both organic phase and ammoniacal solutions.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000327812800010
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13820
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Hu, Jiugang,Chen, Qiyuan,Hu, Huiping,et al. Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X-ray Absorption Spectroscopy and Density Functional Theory Calculation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(47):CONCATENATE(Sheet1!I210,-Sheet1!J210).
APA Hu, Jiugang.,Chen, Qiyuan.,Hu, Huiping.,Jiang, Zheng.,Wang, Duo.,...&Li, Yaomin.(2013).Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X-ray Absorption Spectroscopy and Density Functional Theory Calculation.JOURNAL OF PHYSICAL CHEMISTRY A,117(47),CONCATENATE(Sheet1!I210,-Sheet1!J210).
MLA Hu, Jiugang,et al."Microscopic Insights into Extraction Mechanism of Copper(II) in Ammoniacal Solutions Studied by X-ray Absorption Spectroscopy and Density Functional Theory Calculation".JOURNAL OF PHYSICAL CHEMISTRY A 117.47(2013):CONCATENATE(Sheet1!I210,-Sheet1!J210).
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