锆基金属-有机骨架材料分离放射性气体Rn的计算筛选研究

doi:10.11949/0438-1157.20201277

化工学报 ›› 2021, Vol. 72 ›› Issue (5): 2688-2696.DOI: 10.11949/0438-1157.20201277

锆基金属-有机骨架材料分离放射性气体Rn的计算筛选研究

王莹¹(),郑柏树¹(),王刘盛¹,汪冠宇¹,曾文江¹,汪朝旭¹,阳庆元²()

^1.湖南科技大学化学化工学院，精细聚合物可控制备及功能化应用重点实验室，理论有机化学与功能分子重点实验室，湖南湘潭 411201
^2.北京化工大学有机无机复合材料国家重点实验室，北京 100029

收稿日期:2020-09-07 修回日期:2020-12-29 出版日期:2021-05-05 发布日期:2021-05-05
通讯作者: 郑柏树,阳庆元
作者简介:王莹（1998—），女，硕士研究生，785676085@qq.com
基金资助:
国家自然科学基金项目(21973029);湖南省自然科学基金项目(2020JJ4290);湖南省教育厅项目(19A178);湖南省研究生科研创新项目(CX20201002)

Computational screening study of radioactive gas Rn from zirconium-based metal organic frameworks materials

WANG Ying¹(),ZHENG Baishu¹(),WANG Liusheng¹,WANG Guanyu¹,ZENG Wenjiang¹,WANG Zhaoxu¹,YANG Qingyuan²()

^1.Key Laboratory of Controllable Preparation and Functional Application of Fine Polymers, Key Laboratory of Theoretical Organic Chemistry and Functional Molecules, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, Hunan, China
^2.State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China

Received:2020-09-07 Revised:2020-12-29 Online:2021-05-05 Published:2021-05-05
Contact: ZHENG Baishu,YANG Qingyuan

摘要/Abstract

摘要：

存在于建筑材料中的氡（Rn）已成为污染室内空气的一种重要放射性气体，对人体的健康可造成严重的危害，因此开发对其具有高效分离性能的新型多孔材料具有重要的意义。基于巨正则系综的Monte Carlo模拟方法，系统地研究了163种锆基金属-有机骨架材料（Zr-MOF）在常温常压下对Rn/N₂和Rn/O₂混合气体的吸附分离性能。研究结果表明材料的孔径在5.6~8 ?（1 ? =0.1 nm）、可接触比表面积在140 ~870 m²/g范围内，材料对Rn的分离效果最佳，并发现在材料骨架上引入强极性功能基团如羧基（—COOH）和硫磺基（—SO₃H）等，有利于强化材料对Rn的分离性能。研究结果可为今后理性设计与可控合成相关高性能MOF分离材料提供理论参考。

关键词: 金属有机骨架材料, 高通量筛选, 分子模拟, 氡, 吸附, 分离

Abstract:

Radon (Rn) which exists in building materials has become an important radioactive gas that can pollute indoor air and can cause serious harm to human health. Therefore, it is urgent to develop new porous materials with high-performance to selectively adsorb Rn. Based on the grand canonical ensemble Monte Carlo simulation method (GCMC), the adsorption and separation performance of 163 zirconium-based metal organic frameworks (Zr-MOF) for Rn/N₂ and Rn/O₂ mixtures under room temperature and pressure were systematically studied. The results showed that Zr-MOF materials exhibited excellent adsorption and separation performance of Rn, when their pore size is in the range of 5.6—8 ? and accessible surface area is in the range of 140—870 m²/g. In addition, it was also found that the introduction of strong polar functional groups, such as —COOH and —SO₃H on the framework could dramatically enhance the separation performance of materials for Rn/N₂ and Rn/O₂ mixtures. These results can provide a theoretical reference for the future rational design and controllable synthesis of high-performance MOF separation materials.

Key words: metal organic frameworks, high-throughput screening, molecular simulation, radon, adsorption, separation

中图分类号:

TQ 028.8

王莹, 郑柏树, 王刘盛, 汪冠宇, 曾文江, 汪朝旭, 阳庆元. 锆基金属-有机骨架材料分离放射性气体Rn的计算筛选研究[J]. 化工学报, 2021, 72(5): 2688-2696.

WANG Ying, ZHENG Baishu, WANG Liusheng, WANG Guanyu, ZENG Wenjiang, WANG Zhaoxu, YANG Qingyuan. Computational screening study of radioactive gas Rn from zirconium-based metal organic frameworks materials[J]. CIESC Journal, 2021, 72(5): 2688-2696.

图/表 9

表1 不同流体分子与Zr-MOF材料的LJ势能模型参数

Table 1 Potential energy parameters of different fluid molecules and Zr-MOF

原子类型	(ε/k_B)/ K	σ/ ?	q/ e
O_O₂	49.0	3.02	-0.113
COM_O₂	—	—	0.226
N_N₂	38.298	3.306	-0.405
COM_N₂	—	—	0.810
Rn	300.0	4.17	—
H	7.649	2.846	—
C	47.859	3.473	—
N	38.948	3.263	—
O	48.156	3.033	—
P	161.024	3.697	—
S	173.101	3.590	—
F	36.482	3.093	—
Cl	142.557	3.519	—
Br	186.184	3.519	—
I	256.632	3.697	—
Co	7.045	2.559	—
Ni	7.549	2.525	—
Cu	2.516	3.114	—
Zn	62.403	2.462	—
Zr	34.724	2.783	—
Fe	6.542	2.594	—

图1 Rn/O2和Rn/N2混合气体的吸附选择性与163种Zr-MOF材料结构的孔径、比表面积之间的关系

Fig.1 The relationship between selectivity of binary gas mixture Rn/O2 (Rn/N2) and the pore size, specific surface area of 163 Zr-MOF

图2 Rn/O2(a)和Rn/N2(b)的吸附选择性与Rn的工作容量之间的关系（以APS作为颜色映射）

Fig.2 The relationship between Rn/O2 (a), Rn/N2(b) selectivity and the working capacity of Rn(coloured by APS)

表2 候选材料的气体吸附情况

Table 2 Gas adsorption of candidate materials

材料	Rn/O₂					Rn/N₂
材料	N_Rn/ (mmol/g)	$N O 2$ / (mmol/g)	ΔN_Rn/ (mmol/g)	$S R n / O 2$	$A P S R n / O 2$ / (mmol/g)	N_Rn /(mmol/g)	$N N 2$ / (mmol/g)	ΔN_Rn /(mmol/g)	$S R n / N 2$	$A P S R n / N 2$ / (mmol/g)
ZrSQU	1.951	0.1153	0.962	16903.6	16261.26	1.979	0.0838	0.952	23603.6	22470.63
ZrSQU (DDEC)	1.95	0.1152	0.94	16906.8	15886.66	1.966	0.0834	0.965	23552.2	22729.67
UiO-66-(COOH)₂	1.099	0.289	0.597	3797.3	2266.99	1.081	0.2042	0.594	5287.8	3140.95

表2 候选材料的气体吸附情况

Table 2 Gas adsorption of candidate materials

材料	Rn/O₂					Rn/N₂
材料	N_Rn/ (mmol/g)	$N O 2$ / (mmol/g)	ΔN_Rn/ (mmol/g)	$S R n / O 2$	$A P S R n / O 2$ / (mmol/g)	N_Rn /(mmol/g)	$N N 2$ / (mmol/g)	ΔN_Rn /(mmol/g)	$S R n / N 2$	$A P S R n / N 2$ / (mmol/g)
ZrSQU	1.951	0.1153	0.962	16903.6	16261.26	1.979	0.0838	0.952	23603.6	22470.63
ZrSQU (DDEC)	1.95	0.1152	0.94	16906.8	15886.66	1.966	0.0834	0.965	23552.2	22729.67
UiO-66-(COOH)₂	1.099	0.289	0.597	3797.3	2266.99	1.081	0.2042	0.594	5287.8	3140.95

表3 候选材料的结构性能参数

Table 3 The structural performance parameters of the candidate materials

结构名称	LCD/ ?	S_acc/ (m²/g)	φ
ZrSQU	5.82	143.44	0.33
UiO-66-(COOH)₂	7.18	690.59	0.39

图3 在298 K、1 bar条件下， ZrSQU(a)和UiO-66-(COOH)2(b) 对Rn/N2混合气体中Rn吸附的质心分布图（碳原子为黄色、氧原子为红色、锆原子为灰色、氢原子为蓝色）

Fig.3 The centroid distribution diagram (COM) of ZrSQU(a) and UiO-66-(COOH)2 (b) for the adsorption of Rn in Rn/N2 under the condition of 298 K and 1 bar(carbon atoms are showed in yellow, oxygen atoms in red, zirconium atoms in gray, and hydrogen atoms in blue, respectively)

表4 UiO-66系列材料对气体的吸附分离情况

Table 4 The adsorption and separation of UiO-66 series materials to gases

结构名称	Rn/N₂		Rn/O₂
结构名称	N_Rn/ (mmol/g)	$S R n / N 2$	N_Rn/ (mmol/g)	$S R n / O 2$
UiO-66	0.676	1850.88	0.148	499.19
UiO-66-F₂	0.249	829.17	0.206	694.50
UiO-66-(NH₂)₂	0.296	1339.68	0.403	1168.33
UiO-66-Cl₂	0.555	1715.94	0.477	1357.43
UiO-66-Br₂	0.518	1601.72	0.425	1400.73
UiO-66-(CH₃)₂	0.406	2014.44	0.581	1597.75
UiO-66-(OCH₃)₂	0.762	2477.02	0.665	1878.11
UiO-66-(CF₃)₂	0.809	3583.05	0.702	2499.25
UiO66-(SO₃H)₂	1.719	5135.59	1.181	2962.31
UiO-66-(COOH)₂	1.143	5287.77	1.099	3797.28
UiO-66-(NO₂)₂	0.646	2163.26	0.661	1861.25

表4 UiO-66系列材料对气体的吸附分离情况

Table 4 The adsorption and separation of UiO-66 series materials to gases

结构名称	Rn/N₂		Rn/O₂
结构名称	N_Rn/ (mmol/g)	$S R n / N 2$	N_Rn/ (mmol/g)	$S R n / O 2$
UiO-66	0.676	1850.88	0.148	499.19
UiO-66-F₂	0.249	829.17	0.206	694.50
UiO-66-(NH₂)₂	0.296	1339.68	0.403	1168.33
UiO-66-Cl₂	0.555	1715.94	0.477	1357.43
UiO-66-Br₂	0.518	1601.72	0.425	1400.73
UiO-66-(CH₃)₂	0.406	2014.44	0.581	1597.75
UiO-66-(OCH₃)₂	0.762	2477.02	0.665	1878.11
UiO-66-(CF₃)₂	0.809	3583.05	0.702	2499.25
UiO66-(SO₃H)₂	1.719	5135.59	1.181	2962.31
UiO-66-(COOH)₂	1.143	5287.77	1.099	3797.28
UiO-66-(NO₂)₂	0.646	2163.26	0.661	1861.25

图4 UiO-66-M2系列不同取代基材料对Rn的吸附分离比较

Fig.4 Comparison of adsorption and separation of UiO-66-M2 series of different substituent materials for Rn

图5 取代基材料对Rn的吸附热 (a)和吸附量(b)的增量百分比

Fig.5 Contribution of functional groups to the increased percentages of isosteric heat (a) and adsorption amount(b) of Rn at initial dilution

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锆基金属-有机骨架材料分离放射性气体Rn的计算筛选研究

Computational screening study of radioactive gas Rn from zirconium-based metal organic frameworks materials

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