The structure modification of metal–organic frameworks (MOFs) is a promising technique to enhance its selective adsorption of carbon dioxide at room temperatures. However, to date, little is known on the structure-property relationship of MOFs for carbon capture. In this work, the effects of chemical composition of MOFs on selective adsorption of carbon dioxide were studied systematically. A series of aluminum-based MIL-53 with similar formula units but different organic ligands, Al(OH)BDC-X [BDC = terephthalate, X = H, NH₂, NO₂, 2(CH₃)], were prepared and employed to the selective adsorption of CO₂/N₂. It was found that the Al(OH)BDC-X series with various organic ligands affected the CO₂ capacity significantly. The decorations of functional groups with strong polarity on the BDC links remarkably enhanced the CO₂ uptakes. The experimental results were in good agreement with the equivalent adsorption heat calculations, which showed that the CO₂ affinity of the ligands with polarity groups were thermodynamically more favored than those with non-polarity ones on the MOF structures. The interesting findings could provide a potential way to fabricate new metal organic frameworks with high carbon dioxide capture capacities at room temperature.

金属有机骨架（MOFs）的结构改性是一种很有前途的技术，可以增强其在室温下对二氧化碳的选择性吸附。然而，迄今为止，人们对 MOF 用于碳捕获的结构-性质关系知之甚少。在这项工作中，系统地研究了 MOF 的化学成分对二氧化碳选择性吸附的影响。制备了一系列式单元相似但有机配体不同的铝基 MIL-53，Al(OH)BDC-X [BDC = 对苯二甲酸酯，X = H，NH ₂，NO ₂，2(CH ₃ )]，并用于CO ₂ /N ₂的选择性吸附。发现具有各种有机配体的 Al(OH)BDC-X 系列影响了 CO ₂容量显着。BDC连接上具有强极性的官能团的装饰显着增强了CO ₂吸收。实验结果与等效吸附热计算结果一致，表明在MOF结构上，具有极性基团的配体的CO ₂亲和力比具有非极性基团的配体在热力学上更有利。有趣的发现可以提供一种潜在的方法来制造在室温下具有高二氧化碳捕获能力的新型金属有机框架。