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Theoretical studies on the AnO(2)(n+) (An = U, Np; n=1, 2) complexes with di-(2-ethylhexyl) phosphoric acid
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
2015
Source PublicationDALTON TRANSACTIONS
ISSN1477-9226
EISSN1477-9234
Volume44Issue:7Pages:3227-3236
Corresponding Author石伟群
SubtypeArticle
AbstractActinide separation in spent nuclear fuel reprocessing is essential for the closed nuclear fuel cycle. Organophosphorus reagents have been found to exhibit strong affinities for actinides in experiments. In this work, the extraction complexes of AnO(2)(n+) (An = U, Np; n = 1, 2) with the traditional organophosphorus ligand HDEHP (di-(2-ethylhexyl)phosphoric acid) have been investigated using density functional theory together with scalar-relativistic effective core potentials (ECPs) for actinide elements. According to our calculations, the HDEHP dimer prefers to act as a bidentate ligand in most of the studied complexes. HDEHP ligands show a higher extraction ability for An(VI) over An(V), and the formation of Np(VI) complexes is slightly more favorable than those of U(VI) analogues, which is mainly attributed to the stronger donoracceptor interaction in Np(VI) complexes. The intramolecular hydrogen bonds play a significant role in the stability of the 1 : 1 type complexes AnO(2)(HL)(2)(NO3)(2) (L = DEHP-). Moreover, AnO(2)(HL)(2)(NO3)(2) are the most stable species in nitrate-rich acid solutions, while at low nitric acid concentrations, the complexing reaction of AnO(2)(H2O)(5)(2+) + 2(HL)(2) -> AnO(2)(HL2)(2) + 2H(+) + 5H(2)O is probably the dominant reaction in the extraction process. Our results can help to understand the speciation of actinyl complexes in real solvent extraction of actinides with HDEHP at the molecular level.
Subject AreaChemistry
DOI10.1039/c4dt03321c
Indexed BySCI ; EI ; CA ; MEDLINE
Language英语
WOS Research AreaChemistry, Inorganic & Nuclear
WOS SubjectChemistry
WOS IDWOS:000349403100035
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/228172
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 AnO(2)(n+) (An = U, Np; n=1, 2) complexes with di-(2-ethylhexyl) phosphoric acid[J]. DALTON TRANSACTIONS,2015,44(7):3227-3236.
APA 罗娟.,王聪芝.,蓝建慧.,吴群燕.,赵宇亮.,...&Shi, WQ.(2015).Theoretical studies on the AnO(2)(n+) (An = U, Np; n=1, 2) complexes with di-(2-ethylhexyl) phosphoric acid.DALTON TRANSACTIONS,44(7),3227-3236.
MLA 罗娟,et al."Theoretical studies on the AnO(2)(n+) (An = U, Np; n=1, 2) complexes with di-(2-ethylhexyl) phosphoric acid".DALTON TRANSACTIONS 44.7(2015):3227-3236.
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