Theoretical Study of Hydroxyl- and Amino-substituted Amidoxime Ligands for Extraction of Uranium from Seawater

doi:10.6023/A24080234

Acta Chimica Sinica ›› 2024, Vol. 82 ›› Issue (10): 1050-1057.DOI: 10.6023/A24080234 Previous Articles Next Articles

Article

羟基和氨基取代偕胺肟用于海水提铀的理论研究

黄伊晨^a^,^b, 聂长明^a^,^*(), 王聪芝^b^,^*(), 陈树森^c, 宋艳^c, 李昊^c, 石伟群^b^,^*()

a 南华大学化学化工学院湖南衡阳 421001
b 中国科学院高能物理研究所核能放射化学实验室北京 100049
c 核工业北京化工冶金研究院中核海水提铀技术重点实验室北京 101149

投稿日期:2024-08-07 发布日期:2024-10-08
基金资助:
中国海水提铀技术创新联盟创新发展基金(CNNC-CXLM-202216); 中国海水提铀技术创新联盟创新发展基金(CNNC-CXLM-202204); 国家自然科学基金(U2067212); 国家杰出青年科学基金(21925603)

Theoretical Study of Hydroxyl- and Amino-substituted Amidoxime Ligands for Extraction of Uranium from Seawater

Yichen Huang^a^,^b, Changming Nie^a(), Congzhi Wang^b(), Shusen Chen^c, Yan Song^c, Hao Li^c, Weiqun Shi^b()

a School of Chemistry and Chemical Engineering, University of South China, Hengyang Hunan 421001, China
b Laboratory of Nuclear Energy Chemistry, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China
c CNNC Key Laboratory on Uranium Extraction from Seawater, Beijing Research Institute of Chemical Engineering and Metallurgy, Beijing 101149, China

Received:2024-08-07 Published:2024-10-08
Contact: *E-mail: niecm196132@163.com; wangcongzhi@ihep.ac.cn; shiwq@ihep.ac.cn
Supported by:
Innovation Development Fund of China Seawater Uranium Extraction Technology Innovation Alliance(CNNC-CXLM-202216); Innovation Development Fund of China Seawater Uranium Extraction Technology Innovation Alliance(CNNC-CXLM-202204); National Natural Science Foundation of China(U2067212); National Science Fund for Distinguished Young Scholars(21925603)

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Abstract

As the main fuel for the operation of nuclear power plants, uranium is mainly supplied through terrestrial mining. However, terrestrial uranium resources are insufficient and unevenly distributed, and the mining process is prone to environmental pollution. In contrast, seawater contains about 4.5 billion tons of uranium, which is 1000 times the total amount of terrestrial uranium resources. If utilized effectively, it could meet the demand for nuclear energy for thousands of years. However, it is extremely difficult to extract uranium from seawater. At present, the most effective and economical method for extracting uranium from seawater is the adsorption method, and the key lies in the development of highly selective, low-cost, simple and durable adsorbent materials. The amidoxime ligands have attracted extensive attention in the field of uranium extraction from seawater because of their better coordination capacity to uranyl cations. It was found that the introduction of hydroxyl and amino groups into amidoxime ligands could improve their adsorption capacity for uranyl cations. In order to investigate the extraction mechanism of hydroxyl- and amino-substituted amidoxime derivatives with uranyl cations, the present work systematically investigates the structures, bonding properties, and thermodynamic stabilities of four amidoxime ligands (HL₁: N',3-dihydroxypropionamidine; HL₂: 3-amino-N'-hydroxypropionamidine; HL₃: N',2-dihydroxypropio- namidine; HL₄: 2-amino-N'-hydroxypropionamidine) and its mono-, di-, and tri-substituted uranyl complexes by density functional theory (DFT). The results show that the presence of hydrogen bonding enhances the stability of the uranyl complexes, and the L₂⁻ ligand has stronger covalent interaction with the uranyl cations compared to the other three ligands. However, the relatively high dissociation energy of the HL₂ ligand leads the HL₁ ligand to be more susceptible from substitution reactions with [UO₂(CO₃)₃]⁴⁻ compared to HL₂. Comparing with unmodified amidoxime (HAO) ligands, HL₁ may be a potential ligand that can be applied to seawater uranium extraction. The present work provides theoretical clues for the design and development of adsorption groups for efficient seawater extraction of uranium.

Key words: amidoxime, uranium extraction from seawater, amino, hydroxyl, density functional theory

Cite this article

Yichen Huang, Changming Nie, Congzhi Wang, Shusen Chen, Yan Song, Hao Li, Weiqun Shi. Theoretical Study of Hydroxyl- and Amino-substituted Amidoxime Ligands for Extraction of Uranium from Seawater[J]. Acta Chimica Sinica, 2024, 82(10): 1050-1057.

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铀酰配合物	U=O (axial)	U—O^a (L⁻)	U—O^b (L⁻)	U—N (L⁻)	U—O (CO₃²⁻)
[UO₂(CO₃)₂(L₁)]³⁻	0.181	—	0.238	—	0.242
[UO₂(CO₃)₂(L₂)]³⁻	0.181	—	0.237	—	0.242
[UO₂(CO₃)₂(L₃)]³⁻	0.181	—	0.241	—	0.243
[UO₂(CO₃)₂(L₄)]³⁻	0.181	—	0.243	—	0.242
[UO₂(CO₃)(L₁)₂]²⁻	0.180	0.240	—	0.250	0.240
[UO₂(CO₃)(L₂)₂]²⁻	0.180	0.243	0.226	0.252	0.237
[UO₂(CO₃)(L₃)₂]²⁻	0.180	0.237	—	0.261	0.242
[UO₂(CO₃)(L₄)₂]²⁻	0.180	—	0.228	—	0.235
[UO₂(L₁)₃]⁻	0.182	0.233		0.246	—
[UO₂(L₂)₃]⁻	0.181	0.234	—	0.243	—
[UO₂(L₃)₃]⁻	0.179	0.237	—	0.249	—
[UO₂(L₄)₃]⁻	0.180	0.241	—	0.242	—

铀酰配合物	U=O (axial)	U—O^a (L⁻)	U—O^b (L⁻)	U—N (L⁻)	U—O (CO₃²⁻)
[UO₂(CO₃)₂(L₁)]³⁻	0.181	—	0.238	—	0.242
[UO₂(CO₃)₂(L₂)]³⁻	0.181	—	0.237	—	0.242
[UO₂(CO₃)₂(L₃)]³⁻	0.181	—	0.241	—	0.243
[UO₂(CO₃)₂(L₄)]³⁻	0.181	—	0.243	—	0.242
[UO₂(CO₃)(L₁)₂]²⁻	0.180	0.240	—	0.250	0.240
[UO₂(CO₃)(L₂)₂]²⁻	0.180	0.243	0.226	0.252	0.237
[UO₂(CO₃)(L₃)₂]²⁻	0.180	0.237	—	0.261	0.242
[UO₂(CO₃)(L₄)₂]²⁻	0.180	—	0.228	—	0.235
[UO₂(L₁)₃]⁻	0.182	0.233		0.246	—
[UO₂(L₂)₃]⁻	0.181	0.234	—	0.243	—
[UO₂(L₃)₃]⁻	0.179	0.237	—	0.249	—
[UO₂(L₄)₃]⁻	0.180	0.241	—	0.242	—

铀酰配合物	U=O (axial)	U—O^a (L⁻)	U—O^b (L⁻)	U—N (L⁻)	U—O (CO₃²⁻)
[UO₂(CO₃)₂(L₁)]³⁻	1.980	—	0.559	—	0.492
[UO₂(CO₃)₂(L₂)]³⁻	1.976	—	0.578	—	0.491
[UO₂(CO₃)₂(L₃)]³⁻	1.973	—	0.523	—	0.483
[UO₂(CO₃)₂(L₄)]³⁻	1.976	—	0.491	—	0.502
[UO₂(CO₃)(L₁)₂]²⁻	2.042	0.498	—	0.338	0.463
[UO₂(CO₃)(L₂)₂]²⁻	2.016	0.464	0.730	0.305	0.517
[UO₂(CO₃)(L₃)₂]²⁻	2.015	0.579	—	0.250	0.464
[UO₂(CO₃)(L₄)₂]²⁻	2.016	—	0.686	—	0.530
[UO₂(L₁)₃]⁻	1.980	0.587	—	0.370	—
[UO₂(L₂)₃]⁻	2.027	0.557	—	0.378	—
[UO₂(L₃)₃]⁻	2.039	0.554	—	0.336	—
[UO₂(L₄)₃]⁻	2.053	0.515	—	0.389	—

铀酰配合物	U=O (axial)	U—O^a (L⁻)	U—O^b (L⁻)	U—N (L⁻)	U—O (CO₃²⁻)
[UO₂(CO₃)₂(L₁)]³⁻	1.980	—	0.559	—	0.492
[UO₂(CO₃)₂(L₂)]³⁻	1.976	—	0.578	—	0.491
[UO₂(CO₃)₂(L₃)]³⁻	1.973	—	0.523	—	0.483
[UO₂(CO₃)₂(L₄)]³⁻	1.976	—	0.491	—	0.502
[UO₂(CO₃)(L₁)₂]²⁻	2.042	0.498	—	0.338	0.463
[UO₂(CO₃)(L₂)₂]²⁻	2.016	0.464	0.730	0.305	0.517
[UO₂(CO₃)(L₃)₂]²⁻	2.015	0.579	—	0.250	0.464
[UO₂(CO₃)(L₄)₂]²⁻	2.016	—	0.686	—	0.530
[UO₂(L₁)₃]⁻	1.980	0.587	—	0.370	—
[UO₂(L₂)₃]⁻	2.027	0.557	—	0.378	—
[UO₂(L₃)₃]⁻	2.039	0.554	—	0.336	—
[UO₂(L₄)₃]⁻	2.053	0.515	—	0.389	—

铀酰配合物	Q(U)	ΔQ(U)	ΔQ(L)	ΔQ(CO₃²⁻)
[UO₂(CO₃)₂(L₁)]³⁻	1.662	0.804	0.296	0.635
[UO₂(CO₃)(L₁)₂]²⁻	1.497	0.970	0.451	0.706
[UO₂(L₁)₃]⁻	1.387	1.079	0.593	—
[UO₂(CO₃)₂(L₂)]³⁻	1.659	0.808	0.315	0.631
[UO₂(CO₃)(L₂)₂]²⁻	1.578	0.889	0.443	0.689
[UO₂(L₂)₃]⁻	1.346	1.121	0.590	—
[UO₂(CO₃)₂(L₃)]³⁻	1.701	0.766	0.252	0.640
[UO₂(CO₃)(L₃)₂]²⁻	1.504	0.962	0.471	0.706
[UO₂(L₃)₃]⁻	1.347	1.119	0.584	—
[UO₂(CO₃)₂(L₄)]³⁻	1.694	0.773	0.276	0.630
[UO₂(CO₃)(L₄)₂]²⁻	1.632	0.835	0.416	0.689
[UO₂(L₄)₃]⁻	1.347	1.120	0.578	—

羟基和氨基取代偕胺肟用于海水提铀的理论研究

Theoretical Study of Hydroxyl- and Amino-substituted Amidoxime Ligands for Extraction of Uranium from Seawater

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