Theoretical studies on the AnO(2)(n+) (An = U, Np; n=1, 2) complexes with di-(2-ethylhexyl) phosphoric acid
文献类型：期刊论文
| 作者 | 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
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| 刊名 | DALTON TRANSACTIONS
 |
| 出版日期 | 2015 |
| 卷号 | 44期号:7页码:3227-3236 |
| 通讯作者 | 石伟群 |
| 英文摘要 | Actinide 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. |
| 学科主题 | Chemistry |
| 类目[WOS] | Chemistry, Inorganic & Nuclear |
| 收录类别 | SCI ; EI ; CA ; MEDLINE |
| WOS记录号 | WOS:000349403100035 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/228172]  |
| 专题 | 高能物理研究所_院士 高能物理研究所_多学科研究中心 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：高能物理研究所
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