双金属Co/Zn-ZIFs中C3H6和C3H8吸附和扩散行为分子模拟研究

doi:10.11949/0438-1157.20241314

摘要/Abstract

摘要：

基于第一性原理计算，构建出11种双金属有机框架Co/Zn-ZIFs分子模型（1#、2#、3#等），每一种模型各窗口结构相同，采用巨正则蒙特卡罗的方法研究了C₃H₆、C₃H₈分别在Co/Zn-ZIFs上的吸附性能，通过吸附热分布、吸附位点、弱相互作用、静电势及差分电荷密度等方法分析了C₃H₆、C₃H₈分别在Co/Zn-ZIFs上吸附机理，并采用分子动力学计算了C₃H₆、C₃H₈分别在Co/Zn-ZIFs窗口处的扩散特性。结果表明：C₃H₆、C₃H₈在Co/Zn-ZIFs上的吸附主要作用在配体咪唑环与甲基附近；一定范围内，升高温度、降低压力均有利于实现优先吸附C₃H₈，在环境温度为323 K，环境压力为0.5 bar下，3# Co/Zn-ZIFs的C₃H₈对C₃H₆的理想吸附选择性最高，为1.25。C₃H₆、C₃H₈在6# Co/Zn-ZIFs窗口处扩散自由能差值最大，为14.60 kJ/mol，C₃H₆、C₃H₈自扩散系数分别为3.910×10^-10和1.445×10^-12，C₃H₆/C₃H₈理想扩散选择性最高，为270.59。对于相同金属比例的不同Co/Zn-ZIFs分子模型，具有相近的C₃H₆吸附量和C₃H₈吸附量，当占比少的金属原子呈相间分布时，C₃H₆、C₃H₈的扩散自由能最大，且C₃H₈与C₃H₆的扩散自由能差值变大，从而提升了C₃H₆/C₃H₈分离选择性。对于不同金属比例的Co/Zn-ZIFs分子模型，具有相近的C₃H₆吸附量和C₃H₈吸附量，随着Co/Zn比例上升，C₃H₈、C₃H₆分子的扩散自由能均逐渐增大，扩散阻力增大。结果对分析Co/Zn-ZIFs分离C₃H₆/C₃H₈提供了极具价值的理论依据。

关键词: 分子模拟, Co/Zn-ZIFs, C₃H₆/C₃H₈, 吸附, 扩散

Abstract:

Based on first-principles calculations, 11 bimetallic organic framework Co/Zn-ZIFs molecular models (1#, 2#, 3#, etc.) were constructed. Each model has the same window structure. The adsorption properties of C₃H₆ and C₃H₈ on Co/Zn-ZIFs were studied by the Grand Canonical Monte Carlo method. The adsorption mechanisms of C₃H₆ and C₃H₈ on Co/Zn-ZIFs were analyzed by adsorption heat distribution, adsorption sites, weak interactions, electrostatic potential and differential charge density. Molecular dynamics was used to calculate the diffusion characteristics of C₃H₆ and C₃H₈ at the windows of Co/Zn-ZIFs. The results indicated that the adsorption of C₃H₆ and C₃H₈ on Co/Zn-ZIFs mainly occurs near the imidazole ring and methyl group of the ligands. Within a certain range, increasing the temperature and decreasing the pressure were both beneficial for achieving preferential adsorption of C₃H₈. At an ambient temperature of 323 K and a pressure of 0.5 bar, the ideal adsorption selectivity of C₃H₈to C₃H₆ for 3# Co/Zn ZIFs is the highest, at 1.25. The diffusion free energy difference between C₃H₆ and C₃H₈is the largest at the 6# Co/Zn-ZIFs windows, which is 14.60 kJ/mol. The self-diffusion coefficients of C₃H₆ and C₃H₈are 3.910×10^-10 and 1.445×10^-12, respectively. The ideal diffusion selectivity of C₃H₆/C₃H₈ was the highest, as high as 270.59. For different Co/Zn-ZIFs molecular models with the same metal ratio have similar C₃H₆ adsorption capacities and C₃H₈ adsorption capacities. When the metal atoms with a small proportion are distributed alternately, the diffusion free energy of C₃H₆ and C₃H₈ is the highest, and the difference in diffusion free energy between C₃H₈ and C₃H₆ increases, thereby improving the separation selectivity of C₃H₆/C₃H₈. For Co/Zn-ZIFs molecular models with different metal ratios, they have similar C₃H₆ adsorption capacities and C₃H₈ adsorption capacities. As the Co/Zn ratio increases, the diffusion free energies of C₃H₆ and C₃H₈ molecules gradually increases, which increases the diffusion resistance of C₃H₆ and C₃H₈. These results provided valuable theoretical basis for analyzing the separation of C₃H₆/C₃H₈ mixtures by Co/Zn-ZIFs.

Key words: molecular simulation, Co/Zn-ZIFs, C₃H₆/C₃H₈, adsorption, diffusion

中图分类号:

TQ 028.8

齐昊, 王玉杰, 李申辉, 邹琦, 刘轶群, 赵之平. 双金属Co/Zn-ZIFs中C₃H₆和C₃H₈吸附和扩散行为分子模拟研究[J]. 化工学报, 2025, 76(5): 2313-2326.

Hao QI, Yujie WANG, Shenhui LI, Qi ZOU, Yiqun LIU, Zhiping ZHAO. Molecular simulation study on adsorption and diffusion of C₃H₆ and C₃H₈ on Co/Zn-ZIFs[J]. CIESC Journal, 2025, 76(5): 2313-2326.

图/表 17

图1 构建的11种Co/Zn-ZIFs分子模型的窗口示意图

Fig.1 Schematic window of 11 molecular models of Co/Zn-ZIFs

图2 Co/Zn-ZIFs(1#)分子模型能量和力收敛过程

Fig.2 Energy and force convergence process of Co/Zn-ZIFs (1#) molecular modeling

图3 双金属Co/Zn-ZIFs金属中心与2-MeIm的连接类型

Fig.3 Type of connection of bimetallic Co/Zn-ZIFs metal centers with 2-MeIm

表1 Co/Zn-ZIFs分子模型的点电荷

Table 1 Point charges for molecular modeling of Co/Zn-ZIFs

Co/Zn-ZIFs	Zn/Co	N	C1	C2	C3	H1	H2
Zn-(2-MeIm)-Zn	1.552	-0.701	-0.152	0.784	-0.586	0.163	0.141
Co-(2-MeIm)-Co	1.649	-0.707	-0.165	0.787	-0.574	0.166	0.131
Zn-(2-MeIm)-Co (Zn)	1.552	-0.592	-0.064	0.543	-0.615	0.112	0.159
Co-(2-MeIm)-Zn (Co)	1.649	-0.689	-0.090	0.543	-0.615	0.118	0.159

表2 TraPPE力场中C3H8和C3H6的LJ参数

Table 2 Lennard-Jones parameters for propane and propylene in the TraPPE force field

分子名称	联合原子	势陷深度ε/(kJ/mol)	平衡距离σ/Å
C₃H₈	CH₃	3.750	0.8142
	CH₂	3.950	0.3820
C₃H₆	CH₃	3.750	0.8142
	CH₂	3.675	0.7058
	CH	3.730	0.3904

图4 在1# Co/Zn-ZIFs C3H6 (a)和C3H8 (b)沿反应坐标的伞形抽样

Fig.4 Umbrella sampling at 1# Co/Zn-ZIFs of C3H6 (a) and C3H8 (b) along reaction coordinates

图5 Co/Zn-ZIFs分子对C3H6、C3H8吸附等温线

Fig.5 Co/Zn-ZIFs molecules adsorption isotherms for C3H6 and C3H8

表3 不同温度压力下不同金属比例Co/Zn-ZIFs中C3H6/ C3H8理想选择性

Table 3 Ideal selectivity of C3H6/ C3H8 in Co/Zn-ZIFs with different metal ratios at different temperatures and pressures

MOF 模型	温度/K	理想选择性					MOF 模型	温度/K	理想选择性
MOF 模型	温度/K	0.5 bar	1.0 bar	1.5 bar	2.0 bar	2.5 bar	MOF 模型	温度/K	0.5 bar	1.0 bar	1.5 bar	2.0 bar	2.5 bar
1 #	273	0.986	1.042	1.049	1.055	1.061	7 #	273	1.021	1.043	1.052	1.057	1.060
	298	0.837	1.005	1.018	1.032	1.040		298	0.943	1.005	1.021	1.034	1.040
	323	0.802	0.925	0.963	0.993	1.005		323	0.814	0.932	0.968	0.995	1.009
2 #	273	1.019	1.042	1.053	1.054	1.069	8 #	273	0.993	1.040	1.049	1.058	1.059
	298	0.940	1.000	1.018	1.031	1.039		298	0.861	1.007	1.022	1.032	1.040
	323	0.818	0.932	0.966	0.993	1.007		323	0.822	0.936	0.972	0.998	1.012
3 #	273	1.020	1.043	1.050	1.055	1.059	9 #	273	1.023	1.042	1.049	1.056	1.061
	298	0.941	1.003	1.022	1.033	1.040		298	0.946	1.002	1.017	1.034	1.039
	323	0.810	0.930	0.969	0.996	1.008		323	0.823	0.936	0.971	0.997	1.009
4 #	273	1.019	1.046	1.049	1.055	1.058	10 #	273	1.023	1.046	1.049	1.059	1.062
	298	0.941	1.002	1.022	1.034	1.038		298	0.952	1.007	1.022	1.065	1.041
	323	0.807	0.930	0.967	0.995	1.009		323	0.824	0.940	0.972	0.998	1.009
5 #	273	1.017	1.044	1.048	1.054	1.059	11 #	273	1.019	1.042	1.051	1.055	1.058
	298	0.943	1.006	1.026	1.033	1.039		298	0.938	0.995	1.020	1.034	1.041
	323	0.808	0.934	0.969	0.999	1.012		323	0.810	0.930	0.966	0.995	1.011
6 #	273	1.021	1.044	1.051	1.057	1.061	ZIF-8	273	1.015	1.027	1.045	1.054	1.060
	298	0.867	0.991	1.004	1.021	1.031		298	0.932	1.011	1.023	1.030	1.037
	323	0.819	0.933	0.972	0.998	1.012		323	0.820	0.902	0.978	0.994	1.007
ZIF-67	273	1.013	1.023	1.037	1.056	1.065
	298	0.944	1.005	1.021	1.033	1.043
	323	0.823	0.911	0.976	0.997	1.009

图6 C3H6 (a)和 C3H8 (b)在6# Co/Zn-ZIFs上吸附热分布

Fig. 6 Adsorption heat distribution of C3H6 (a) and C3H8 (b) on 6# Co/Zn-ZIFs

图7 C3H6 (a)和 C3H8 (b) 在6# Co/Zn-ZIFs上吸附位点示意图

Fig.7 Adsorption sites of C3H6 (a) and C3H8 (b) on 6# Co/Zn-ZIFs

图8 C3H6 (a)和 C3H8 (b)在6# Co/Zn-ZIFs上RDG分析

Fig.8 RDG of C3H6 (a) and C3H8 (b) on 6# Co/Zn-ZIFs

图9 6# Co/Zn-ZIFs上静电势表面

Fig.9 ESP of 6# Co/Zn-ZIFs

图10 C3H6 (a)和C3H8 (b)在6# Co/Zn-ZIFs上差分电荷密度

Fig.10 Differential charge density of C3H6 (a) and C3H8 (b) on 6# Co/Zn-ZIFs

表4 298 K， 10-5 bar下Co/Zn-ZIFs的吸附热

Table 4 Adsorption heat of Co/Zn-ZIFs at 298 K， 10-5 bar

金属比例	Zn∶Co = 5∶1	Zn∶Co = 2∶1			Zn∶Co = 1∶1
Zn/Co-ZIFs序号	1#	2#	3#	4#	5#	6#	7#
C₃H₈吸附热/(kJ/mol )	21.64	21.81	21.86	21.80	22.08	21.98	21.97
C₃H₆吸附热/(kJ/mol )	20.48	20.65	20.68	20.63	20.85	20.80	20.82
金属比例	Zn∶Co = 1∶0	Zn∶Co = 0∶1	Zn∶Co = 1∶2			Zn∶Co = 1∶5
Zn/Co-ZIFs序号	ZIF-8	ZIF-67	8#	9#	10#	11#
C₃H₈吸附热/(kJ/mol )	21.52	22.51	22.26	22.30	22.21	22.14
C₃H₆吸附热/(kJ/mol )	20.21	21.42	21.08	21.11	21.02	20.96

图11 C3H6、C3H8在不同Co/Zn-ZIFs上扩散能垒

Fig. 11 Diffusion activation energy barrier of C3H6, C3H8 on different Co/Zn-ZIFs

表5 不同金属比例下C3H6、C3H8在Co/Zn-ZIFs中的扩散自由能

Table 5 Diffusion free energy of C3H6 and C3H8 in Co/Zn-ZIFs with different metal ratios

金属比例	Zn∶Co = 5∶1	Zn∶Co = 2∶1			Zn∶Co = 1∶1
Zn/Co-ZIFs序号	1#	2#	3#	4#	5#	6#	7#
C₃H₈自由能/(kJ/mol )	11.73	16.06	25.83	16.08	18.38	30.45	18.89
C₃H₆自由能/(kJ/mol )	8.93	13.39	15.40	11.40	14.92	15.85	11.58
自由能差值/(kJ/mol )	2.80	2.67	10.43	4.68	3.46	14.60	7.32
金属比例	Zn∶Co = 1∶0	Zn∶Co = 0∶1	Zn∶Co = 1∶2			Zn∶Co = 1∶5
Zn/Co-ZIFs序号	ZIF-8	ZIF-67	8#	9#	10#	11#
C₃H₈自由能/(kJ/mol )	27.63	37.96	26.63	31.80	26.40	34.41
C₃H₆自由能/(kJ/mol )	17.52	23.79	20.26	22.98	20.91	26.46
自由能差值/(kJ/mol )	10.11	14.17	6.37	8.82	5.49	7.95

表6 不同Co/Zn-ZIFs分子模型中C3H6、C3H8自扩散系数

Table 6 Self-diffusion coefficients of C3H6 and C3H8 in different Co/Zn-ZIFs molecular models

金属比例	MOF分子模型	$D s, C 3 H 8 / (m 2 / s)$	$D s, C 3 H 6 / (m 2 / s)$	$D s, C 3 H 6 / D s, C 3 H 8$
Zn∶Co=1∶0	ZIF-8	4.843×10^-12	3.376×10^-10	69.51
Zn∶Co =5∶1	1#	3.143×10^-10	7.013×10^-9	22.31
Zn∶Co =2∶1	2#	4.797×10^-10	1.089×10^-9	2.27
	3#	9.133×10^-12	5.503×10^-10	60.25
	4#	6.958×10^-10	2.393×10^-9	3.44
Zn∶Co =1∶1	5#	1.624×10^-10	4.795×10^-10	2.95
	6#	1.445×10^-12	3.910×10^-10	270.59
	7#	1.710×10^-10	3.282×10^-9	19.19
Zn∶Co =1∶2	8#	6.730×10^-12	8.213×10^-11	12.20
	9#	8.065×10^-13	2.918×10^-11	36.18
	10#	7.068×10^-12	6.538×10^-11	9.25
Zn∶Co =1∶5	11#	3.123×10^-13	7.896×10^-12	25.28
Zn∶Co =0∶1	ZIF-67	2.521×10^-13	4.946×10^-11	196.19

表6 不同Co/Zn-ZIFs分子模型中C3H6、C3H8自扩散系数

Table 6 Self-diffusion coefficients of C3H6 and C3H8 in different Co/Zn-ZIFs molecular models

金属比例	MOF分子模型	$D s, C 3 H 8 / (m 2 / s)$	$D s, C 3 H 6 / (m 2 / s)$	$D s, C 3 H 6 / D s, C 3 H 8$
Zn∶Co=1∶0	ZIF-8	4.843×10^-12	3.376×10^-10	69.51
Zn∶Co =5∶1	1#	3.143×10^-10	7.013×10^-9	22.31
Zn∶Co =2∶1	2#	4.797×10^-10	1.089×10^-9	2.27
	3#	9.133×10^-12	5.503×10^-10	60.25
	4#	6.958×10^-10	2.393×10^-9	3.44
Zn∶Co =1∶1	5#	1.624×10^-10	4.795×10^-10	2.95
	6#	1.445×10^-12	3.910×10^-10	270.59
	7#	1.710×10^-10	3.282×10^-9	19.19
Zn∶Co =1∶2	8#	6.730×10^-12	8.213×10^-11	12.20
	9#	8.065×10^-13	2.918×10^-11	36.18
	10#	7.068×10^-12	6.538×10^-11	9.25
Zn∶Co =1∶5	11#	3.123×10^-13	7.896×10^-12	25.28
Zn∶Co =0∶1	ZIF-67	2.521×10^-13	4.946×10^-11	196.19

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双金属Co/Zn-ZIFs中C₃H₆和C₃H₈吸附和扩散行为分子模拟研究

Molecular simulation study on adsorption and diffusion of C₃H₆ and C₃H₈ on Co/Zn-ZIFs

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