IHEP OpenIR  > 院士  > 期刊论文
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
刊名DALTON TRANSACTIONS
2015
卷号44期号:7页码:3227-3236
学科分类Chemistry
DOI10.1039/c4dt03321c
通讯作者石伟群
文章类型Article
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.
类目[WOS]Chemistry, Inorganic & Nuclear
收录类别SCI ; EI ; CA ; MEDLINE
WOS记录号WOS:000349403100035
引用统计
被引频次:9[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228172
专题院士_期刊论文
中国科学院高能物理研究所_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.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
104.pdf(1309KB)期刊论文作者接受稿开放获取CC BY-NC-SA浏览 请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[罗娟]的文章
[王聪芝]的文章
[蓝建慧]的文章
百度学术
百度学术中相似的文章
[罗娟]的文章
[王聪芝]的文章
[蓝建慧]的文章
必应学术
必应学术中相似的文章
[罗娟]的文章
[王聪芝]的文章
[蓝建慧]的文章
相关权益政策
暂无数据
收藏/分享
文件名: 104.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。