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Complexation of trivalent lanthanides and actinides with diethylenetriaminepentaacetic acid: Theoretical unraveling of bond covalency

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成果类型:
期刊论文
作者:
Chen, Yan-Mei;Wang, Cong-Zhi;Wu, Qun-Yan;Lan, Jian-Hui;Chai, Zhi-Fang;...
通讯作者:
Shi, Wei-Qun
作者机构:
[Nie, Chang-Ming; Chen, Yan-Mei] Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Peoples R China.
[Chen, Yan-Mei; Wu, Qun-Yan; Chai, Zhi-Fang; Wang, Cong-Zhi; Lan, Jian-Hui; Shi, Wei-Qun] Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China.
[Chai, Zhi-Fang] Chinese Acad Sci, Ningbo Inst Ind Technol, Engn Lab Adv Energy Mat, Ningbo 315201, Zhejiang, Peoples R China.
通讯机构:
[Shi, Wei-Qun] C
Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China.
语种:
英文
关键词:
Solvent extraction;Actinides;Lanthanides;Californium;Density functional theory
期刊:
Journal of Molecular Liquids
ISSN:
0167-7322
年:
2020
卷:
299
页码:
112174
基金类别:
National Natural Science Foundation of ChinaNational Natural Science Foundation of China [11575212, 21876174, 11875058, 21790373]; Science Challenge Project [TZ2016004]; State Key Laboratory of Radiation Medicine and Protection, Soochow University [GZK1201802]
机构署名:
本校为第一机构
院系归属:
化学化工学院
摘要:
Separation of trivalent actinides (An(III)) and lanthanides (Ln(III)) is a pivotal step with respect to the treatment of nuclear waste based on the partitioning and transmutation (P&T) strategy, which is also extraordinarily challenging due to their similar coordination chemistry. The diethylenetriaminepentaacetate (DTPA) ligand has been demonstrated to possess selective separation ability toward An(III) over Ln(III) in aqueous media. Nevertheless, the extracted complexes of An(III)/Ln(III) with DTPA, and the origin of selectivity for An(III) are still not well deciphered. In this work, from t...

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