羟基和氨基取代偕胺肟用于海水提铀的理论研究

doi:10.6023/A24080234

化学学报 ›› 2024, Vol. 82 ›› Issue (10): 1050-1057.DOI: 10.6023/A24080234 上一篇下一篇

研究论文

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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1. Supporting Information-A24080234.pdf(3543KB)

摘要/Abstract

偕胺肟配体对铀酰离子具有较强的配位能力, 在海水提铀领域备受关注. 研究发现偕胺肟配体中引入氨基和羟基等基团能够提高其对铀酰离子的萃取能力. 为了从理论上探究氨基和羟基取代的偕胺肟衍生物用于海水提铀的萃取机理, 本工作采用密度泛函理论(DFT)方法系统研究了四种偕胺肟类配体(HL₁: β-羟基-N-羟基丙脒; HL₂: β-氨基-N-羟基丙脒; HL₃: α-羟基-N-羟基丙脒; HL₄: α-氨基-N-羟基丙脒)及其与铀酰离子形成的单取代、双取代、三取代配合物的结构、成键性质以及热力学稳定性. 研究结果表明, 与未修饰的偕胺肟(HAO)配体相比, HL₁在水溶液中更容易与[UO₂(CO₃)₃]⁴⁻发生取代反应, 可能是一种能够应用于海水提铀的潜在配体. 本工作为高效海水提铀吸附基团的设计与开发提供了理论线索.

关键词: 偕胺肟, 海水提铀, 氨基, 羟基, 密度泛函理论

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

引用此文

黄伊晨, 聂长明, 王聪芝, 陈树森, 宋艳, 李昊, 石伟群. 羟基和氨基取代偕胺肟用于海水提铀的理论研究[J]. 化学学报, 2024, 82(10): 1050-1057.

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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图/表 10

图1. 所研究的四种偕胺肟类配体的结构

Figure 1. Structures of the studied four amidoxime ligands

图2. B3LYP/6-311G(d,p)理论水平下优化的去质子化配体的几何结构

Figure 2. Geometries of the deprotonated ligands optimized at the B3LYP/6-311G(d,p) level of theory

图3. 去质子化配体的ESP图

Figure 3. ESP plots of the deprotonated ligands

图4. B3LYP-D3/6-311G(d,p)/SDD理论水平下优化的铀酰配合物的几何结构

Figure 4. Geometries of uranyl complexes optimized at the B3LYP-D3/6-311G(d,p)/SDD level of theory

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	—

表1. B3LYP-D3/6-311G(d,p)/SDD理论水平下, 计算得到的铀酰配合物U=Oaxial、U—N(L?)、U—O(L?)和U—O(CO32?)键的平均键长(nm)

Table 1. At the B3LYP-D3/6-311G(d,p)/SDD level of theory, the average bond lengths (nm) of U=O(axial), U—O(L?), U—N(L?), U—O(CO32?) bonds for uranyl complexes

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	—

表2. 在B3LYP-D3/6-311G(d,p)/SDD理论水平下, 计算得到的铀酰配合物U=O(axial)、U—O(L?)、U—N(L?)和U—O(CO32?)的WBIs值

Table 2. WBIs values of U=O(axial), U—O(L?), U—N(L?), and U—O(CO32?) bonds for the uranyl complexes calculated at the B3LYP-D3/6-311G(d,p)/SDD level of theory

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	—

表3. B3LYP方法计算得到的铀原子上的净电荷(Q(U), e)以及电荷转移量(ΔQ, e)

Table 3. The calculated natural net charges of uranium (Q(U), e) and charge transfers (ΔQ, e) calculated by the B3LYP method

图5. 铀酰配合物中金属-配体的LMO轨道(等值面值为0.015 a.u.)

Figure 5. The LMOs of the UO22+ complexes contributing to the metal-ligand bonding (The isosurface value is set as 0.015 a.u.)

图6. B3LYP-D3/6-311G(d,p)/SDD理论水平下计算的水溶液中铀酰配合物的金属-配体结合能(ΔGBE, kJ/mol)

Figure 6. Metal-ligand binding energies (ΔGBE, kJ/mol) of the uranyl complexes in aqueous solution at the B3LYP-D3/6-311G(d,p)/SDD level of theory

图7. B3LYP-D3/6-311G(d,p)/SDD理论水平下计算的水溶液中取代反应的反应能(ΔG, kJ/mol)

Figure 7. Gibbs free energy changes (ΔG, kJ/mol) for the substitution reactions in aqueous solution at the B3LYP-D3/6-311G(d,p)/SDD level of theory

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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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