Carrying out the strategy of incorporating rod secondary building units and polar functional groups in metal–organic frameworks (MOFs) to accomplish the separation of CO₂ and C₂ hydrocarbons over CH₄ as well as CO₂ fixation, an oxalamide-functionalized ligand N,N′-bis(isophthalic acid)-oxalamide (H₄BDPO) has been designed. The solvothermal reaction of H₄BDPO with the oxophilic alkaline-earth Ba²⁺ ion afforded a honeycomb Ba-MOF, {[Ba₂(BDPO)(H₂O)]·DMA}_n (1). Due to the existence of Lewis basic oxalamide groups and unsaturated Lewis acid metal sites in the tubular channels, the activated framework presents not only high C₂H₆, C₂H₄, and CO₂ uptakes and selective capture from CH₄, but also efficient CO₂ chemical fixation as a recyclable heterogeneous catalyst. Grand canonical Monte Carlo simulations were combined to explore the adsorption selectivities for C₂H₆–CH₄ and C₂H₄–CH₄ mixtures as well as the interaction mechanisms between the framework and epoxides.

中文翻译：

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具有路易斯酸性和碱性双功能位点的蜂窝金属有机框架：选择性吸附和CO ₂催化固定

实施将棒状二级结构单元和极性官能团结合到金属有机框架（MOF）中的策略，以实现CH _4上的CO ₂和C ₂烃的分离以及草酰酰胺官能化的配体N的CO ₂固定，设计了N'-双（间苯二甲酸）-草酰胺（H ₄ BDPO）。H ₄ BDPO与嗜碱碱土Ba ²⁺离子的溶剂热反应得到蜂窝状Ba-MOF，{[Ba ₂（BDPO）（H ₂ O）]·DMA} _n（1）。由于在管状通道中存在路易斯碱性草酰胺基和不饱和路易斯酸金属位点，因此活化的构架不仅具有较高的C ₂ H ₆，C ₂ H ₄和CO ₂吸收能力，而且可以从CH _4中选择性捕获，而且有效地将CO ₂化学固定为可循环利用的非均相催化剂。结合大经典的蒙特卡洛模拟，探索了对C ₂ H ₆ -CH ₄和C ₂ H ₄ -CH ₄的吸附选择性。 混合物以及骨架与环氧化物之间的相互作用机理。