By incorporating the F substituent in tetrazolate–carboxylate ligands and combining the dipyridyl co-linkers, novel Zn-MOF, [(CH₃)₂NH₂][Zn_1.5(μ₃-O)_0.5(F-tzba)_1.25(bpy)_0.25(μ₂-F)_0.5]·2DMF·2H₂O (1) (F-H₂tzba = 2-F-4-(1H-tetrazol-5-yl) benzoic acid, bpy = 4,4′-bipyridine), was constructed. 1 was based on an unprecedented 12-connected hexanuclear cluster and formed an fcu topological framework, which contained intriguing 3D polar pores formed by intersected octahedral and tetrahedral cages with the modification using F. The framework not only showed high adsorption capacity for CO₂, C₂H₂, and C₂H₆ but also exhibited excellent selective capture for CO₂, C₂H₂, and C₂H₆ over CH₄ and C₂H₂ over CO₂ at 298 K. The framework as a Lewis acid heterogeneous catalyst also displayed highly efficient catalytic activity in the cycloaddition reaction of CO₂ with different epoxides to produce cyclic carbonate chemicals. Grand canonical Monte Carlo simulations were studied to identify the different CO₂, C₂H₂ and C₂H₆ binding sites as well as the catalytic interactions between the framework and the propylene oxide substrate. Simultaneously, the MOF could selectively adsorb the methylene blue (MB) dye from other organic dyes.

中文翻译：

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用于气体分离，CO2转化和有机染料选择性吸附的新型笼状MOF

通过将在四氮唑羧酸酯的配体在F取代基并组合所述联吡啶合接头，新颖的Zn-MOF，[（CH ₃）₂ NH ₂ ] [锌_1.5（μ ₃ -O）_0.5（F-tzba）_1.25（BPY ）_0.25（μ ₂ -F）_0.5 ]·2DMF·2H ₂ O（1）（FH ₂ tzba = 2-F-4-（1 ħ -四唑-5-基）苯甲酸，联吡啶= 4,4'-构建了联吡啶。1个是基于前所未有的12个连接的六核簇，并形成了一个fcu拓扑框架，其中包含由F修饰的相交八面体和四面体笼形成的有趣的3D极孔。该框架不仅显示出对CO ₂，C ₂ H ₂和C ₂ H _6的高吸附能力，而且还表现出出色的选择性捕获为CO ₂，C ₂ H ^ ₂，和C ₂ H ^ ₆超过CH ₄和C ₂ H ^ ₂在CO ₂在298 K的框架作为路易斯酸的非均相催化剂，可以在CO的环加成反应中显示高效率的催化活性₂用不同的环氧化物生产环状碳酸酯化学品。研究了大经典的蒙特卡洛模拟，以识别不同的CO ₂，C ₂ H ₂和C ₂ H ₆结合位点以及骨架与环氧丙烷底物之间的催化相互作用。同时，MOF可以从其他有机染料中选择性吸附亚甲基蓝（MB）染料。