IHEP OpenIR  > 院士
Theoretical studies on the complexation of Eu(III) and Am(III) with HDEHP: structure, bonding nature and stability
Luo J(罗娟); Wang CZ(王聪芝); Lan JH(蓝建慧); Wu QY(吴群燕); Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群); Luo, J; Wang, CZ; Lan, JH; Wu, QY; Zhao, YL; Chai, ZF; Nie, CM; Shi, WQ
2016
Source PublicationSCIENCE CHINA-CHEMISTRY
ISSN1674-7291
EISSN1869-1870
Volume59Issue:3Pages:324-331
SubtypeArticle
AbstractSeparation of trivalent lanthanides (Ln(III)) and actinides (An(III)) is a key issue in the advanced spent nuclear fuel reprocessing. In the well-known trivalent actinide lanthanide separation by phosphorus reagent extraction from aqueous komplexes (TALSPEAK) process, the organophosphorus ligand HDEHP (di-(2-ethylhexyl) phosphoric acid) has been used as an efficient reagent for the partitioning of Ln(III) from An(III) with the combination of a holdback reagent in aqueous lactate buffer solution. In this work, the structural and electronic properties of Eu3+ and Am3+ complexes with HDEHP in nitric acid solution have been systematically explored by using scalar-relativistic density functional theory (DFT). It was found that HDEHP can coordinate with M(III) (M=Eu, Am) cations in the form of hydrogen-bonded dimers HL2 (-) (L=DEHP), and the metal ions prefer to coordinate with the phosphoryl oxygen atom of the ligand. For all the extraction complexes, the metal-ligand bonds are mainly ionic in nature. Although Eu(III) complexes have higher interaction energies, the HL2 (-) dimer shows comparable affinity for Eu(III) and Am(III) according to thermodynamic analysis, which may be attributed to the higher stabilities of Eu(III) nonahydrate. It is expected that this work could provide insightful information on the complexation of An(III) and Ln(III) with HDEHP at the molecular level.
Keyworddensity functional theory di-(2-ethylhexyl) phosphoric acid actinide lanthanide solvent extraction
DOI10.1007/s11426-015-5489-4
Indexed BySCI
Language英语
WOS IDWOS:000371314400011
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/247966
Collection院士
多学科研究中心
Recommended Citation
GB/T 7714
Luo J,Wang CZ,Lan JH,et al. Theoretical studies on the complexation of Eu(III) and Am(III) with HDEHP: structure, bonding nature and stability[J]. SCIENCE CHINA-CHEMISTRY,2016,59(3):324-331.
APA 罗娟.,王聪芝.,蓝建慧.,吴群燕.,赵宇亮.,...&Shi, WQ.(2016).Theoretical studies on the complexation of Eu(III) and Am(III) with HDEHP: structure, bonding nature and stability.SCIENCE CHINA-CHEMISTRY,59(3),324-331.
MLA 罗娟,et al."Theoretical studies on the complexation of Eu(III) and Am(III) with HDEHP: structure, bonding nature and stability".SCIENCE CHINA-CHEMISTRY 59.3(2016):324-331.
Files in This Item:
File Name/Size DocType Version Access License
10.pdf(813KB)期刊论文作者接受稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[罗娟]'s Articles
[王聪芝]'s Articles
[蓝建慧]'s Articles
Baidu academic
Similar articles in Baidu academic
[罗娟]'s Articles
[王聪芝]'s Articles
[蓝建慧]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[罗娟]'s Articles
[王聪芝]'s Articles
[蓝建慧]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.