کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5408857 | 1506541 | 2017 | 37 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Species fine structure of transition metal Cu(II) in aqueous chloride-bearing solutions: Insights from X-ray absorption spectroscopy and ab initio XANES calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Species fine structure of transition metal Cu(II) in aqueous chloride-bearing solutions: Insights from X-ray absorption spectroscopy and ab initio XANES calculations Species fine structure of transition metal Cu(II) in aqueous chloride-bearing solutions: Insights from X-ray absorption spectroscopy and ab initio XANES calculations](/preview/png/5408857.png)
چکیده انگلیسی
Knowledge of the structure and speciation of aqueous Cu(II)-chloride complexes is important for understanding Cu(II) behavior in the deep removal technology of Cu impurity from nickel electrolysis anolytes containing chloride. In this paper, X-ray absorption spectroscopic measurements are reported for dissolved copper in lithium chloride (up to ~ 16 mol kgâ1) solutions at room temperature. The speciation and structure of corresponding solutions has been probed by performing a combined ab initio XANES theoretical and experimental analysis. The EXAFS spectrum was analyzed as well within this approach. Our XAS data and ab initio XANES calculations favored the five-coordinated [Cu(H2O)5]2+ with square pyramidal configuration over the four-(square planar and tetrahedron, [Cu(H2O)4]2+) and six-coordinated (octahedron, [Cu(H2O)6]2+) structure in dilute Clâ solution (~ 0.55 mol kgâ1). This is also supported by the EXAFS refinement with the [CuO5] model having the lowest statistical error. In the highest Clâ concentration solution, the results of both methods show that tetrahedral [CuCl4]2- complexes are predominant. Upon manually adjusting its geometric parameter to the distortion degree α of ~ 18° and average CuCl bond distance of 2.25 Ã
of a squashed tetrahedral model, not only does the calculated XANES spectrum well reproduce the experimental spectrum, but also the statistical error in the EXAFS refinements is lowest.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 230, March 2017, Pages 200-208
Journal: Journal of Molecular Liquids - Volume 230, March 2017, Pages 200-208
نویسندگان
Ning Zhang, Wenlei Wang, Joël Brugger, Gui Zhang, Dewen Zeng,