Insight into the Extraction Mechanism of Americium(III) over Europium(III) with Pyridylpyrazole: A Relativistic Quantum Chemistry Study

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成果类型：

期刊论文、会议论文

作者：

Kong, Xiang-He;Wu, Qun-Yan;Wang, Cong-Zhi;Lan, Jian-Hui;Chai, Zhi-Fang;...

通讯作者：

Shi, Wei-Qun

作者机构：

[Wu, Qun-Yan; Kong, Xiang-He; 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.

[Nie, Chang-Ming; Kong, Xiang-He] Univ South China, Sch Nucl Resources Engn, Hengyang 421001, Peoples R China.

[Chai, Zhi-Fang] Soochow Univ, Sch Radiol & Interdisciplinary Sci RAD X, Suzhou 215123, Peoples R China.

[Chai, Zhi-Fang] Soochow Univ, Collaborat Innovat Ctr Radiat Med Jiangsu Higher, Suzhou 215123, 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：

Actinides;Atoms;Covalent bonds;Density functional theory;Extraction;Ligands;Nuclear fuel reprocessing;Pyridine;Quantum chemistry;Quantum theory;Thermoanalysis;Geometrical structure;Natural bonding orbitals;Quantum Theory of Atoms in Molecules;Relativistic density functional theory;Relativistic quantum chemistries;Spent nuclear fuel reprocessing;Thermo dynamic analysis;Thermodynamic behaviors;Europium compounds

期刊：

JOURNAL OF PHYSICAL CHEMISTRY A

ISSN：

1089-5639

年：

2018

卷：

122

期：

页码：

4499-4507

DOI：

10.1021/acs.jpca.8b00177

基金类别：

This work was supported by the National Natural Science Foundation of China (Grant Nos. 21477130, 21471152, and 21577144), the Major Program of National Natural Science Foundation of China (21790373), the Science Challenge Project (JCKY2016212A504), and the Program of Innovative Research for Postgraduate of Hunan Province (CX2016B439). The results described in this work were obtained on the ScGrid of Supercomputing Center, Computer Network Information Center of the Chinese Academy of Sciences.

机构署名：

本校为其他机构

院系归属：

核资源工程学院

摘要：

Separation of trivalent actinides (An(III)) and lanthanides (Ln(III)) is one of the most important steps in spent nuclear fuel reprocessing. However, it is very difficult and challenging to separate them due to their similar chemical properties. Recently the pyridylpyrazole ligand (PypzH) has been identified to show good separation ability toward Am(III) over Eu(III). In this work, to explore the Am(III)/Eu(III) separation mechanism of PypzH at the molecular level, the geometrical structures, bonding nature, and thermodynamic behaviors of the A...

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Insight into the Extraction Mechanism of Americium(III) over Europium(III) with Pyridylpyrazole: A Relativistic Quantum Chemistry Study

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