IHEP OpenIR  > 院士  > 期刊论文
Density functional theory investigations of the trivalent lanthanide and actinide extraction complexes with diglycolamides
Wang CZ(王聪芝); Lan JH(蓝建慧); Wu QY(吴群燕); Wang, CZ; Lan, JH; Wu, QY; Zhao, YL; Wang, XK; Chai, ZF; Shi, WQ;; Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群)
刊名DALTON TRANSACTIONS
2014
卷号43期号:23页码:8713-8720
学科分类Chemistry
DOI10.1039/c4dt00032c
英文摘要At present, designing novel ligands for efficient actinide extraction in spent nuclear fuel reprocessing is extremely challenging due to the complicated chemical behaviors of actinides, the similar chemical properties of minor actinides (MA) and lanthanides, and the vulnerability of organic ligands in acidic radioactive solutions. In this work, a quantum chemical study on Am(III), Cm(III) and Eu(III) complexes with N, N,N', N'-tetraoctyl diglycolamide (TODGA) and N, N'-dimethyl-N, N'-diheptyl-3-oxapentanediamide (DMDHOPDA) has been carried out to explore the extraction behaviors of trivalent actinides (An) and lanthanides (Ln) with diglycolamides from acidic media. It has been found that in the 1 : 1 (ligand : metal) and 2 : 1 stoichiometric complexes, the carbonyl oxygen atoms have stronger coordination ability than the ether oxygen atoms, and the interactions between metal cations and organic ligands are substantially ionic. The neutral ML(NO3)(3) (M = Am, Cm, Eu) complexes seem to be the most favorable species in the extraction process, and the predicted relative selectivities are in agreement with experimental results, i.e., the diglycolamide ligands have slightly higher selectivity for Am(III) over Eu(III). Such a thermodynamical priority is probably caused by the higher stabilities of Eu(III) hydration species and Eu(III)-L complexes in aqueous solution compared to their analogues. In addition, our thermodynamic analysis from water to organic medium confirms that DMDHOPDA has higher extraction ability for the trivalent actinides and lanthanides than TODGA, which may be due to the steric hindrance of the bulky alkyl groups of TODGA ligands. This work might provide an insight into understanding the origin of the actinide selectivity and a theoretical basis for designing highly efficient extractants for actinide separation.
收录类别SCI
WOS记录号WOS:000336800700017
引用统计
被引频次:22[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/311005/224988
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
Wang CZ,Lan JH,Wu QY,et al. Density functional theory investigations of the trivalent lanthanide and actinide extraction complexes with diglycolamides[J]. DALTON TRANSACTIONS,2014,43(23):8713-8720.
APA 王聪芝.,蓝建慧.,吴群燕.,Wang, CZ.,Lan, JH.,...&石伟群.(2014).Density functional theory investigations of the trivalent lanthanide and actinide extraction complexes with diglycolamides.DALTON TRANSACTIONS,43(23),8713-8720.
MLA 王聪芝,et al."Density functional theory investigations of the trivalent lanthanide and actinide extraction complexes with diglycolamides".DALTON TRANSACTIONS 43.23(2014):8713-8720.
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
10895.pdf(1061KB)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
[王聪芝]的文章
[蓝建慧]的文章
[吴群燕]的文章
百度学术
百度学术中相似的文章
[王聪芝]的文章
[蓝建慧]的文章
[吴群燕]的文章
必应学术
必应学术中相似的文章
[王聪芝]的文章
[蓝建慧]的文章
[吴群燕]的文章
相关权益政策
暂无数据
收藏/分享
文件名: 10895.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。