Data from: Polar Pore Surface Guided Selective CO2 Adsorption in a Prefunctionalized Metal–Organic Framework

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Selective CO2 adsorption over other small gases has been realized in an ultra-microporous metal-organic framework (MOF). In the quest of manifesting such selective carbon capture performance, the prefunctionalized linker strategy has been espoused. A new Zn(II)-based three-dimensional, 3-fold interpenetrated metal-organic framework material [Zn(PBDA)(DPNI)]n·xG (PBDA: 4,4′-((2-(tert-butyl)-1,4-phenylene)bis(oxy))dibenzoic acid; DPNI: N,N′-di(4-pyridyl)-1,4,5,8-naphthalenetetracarboxydiimide; xG: x number of guest species) with unusual rob topology is synthesized following a typical solvothermal synthesis protocol, which gleans a modest CO2-selective adsorption trend over its congener gases (saturation CO2 uptake capacity: 2.39 and 3.44 mmol g-1, at 298 and 273 K; volumetric single component isotherm based separation ratios at 0.2 bar: 189.4 (CO2/N2, 256.5 (CO2/H2), 12.3 (CO2/CH4); at 1 bar: 6.8 (CO2/N2, 17.1 (CO2/H2), 7.1 (CO2/CH4)). The compound also exhibits selective benzene sorption over its aliphatic C6-analogue cyclohexane. The structure-property correlation guided results supported by theoretical introspection further emphasize the omnipresent role of crystal engineering principles behind culmination of such targeted properties in the nanoporous MOF domain, to realize selective sorption facets.

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科研人员已在超微孔金属有机框架（metal-organic framework, MOF）中实现二氧化碳（CO₂）相较于其他小分子气体的选择性吸附。为展现此类选择性碳捕获性能，本研究采用预功能化连接配体策略。通过典型溶剂热合成方法，制备得到一种新型基于二价锌（Zn(II)）的三维三重互穿金属有机框架材料，其化学式为[Zn(PBDA)(DPNI)]ₙ·xG，其中：PBDA为4,4'-((2-叔丁基-1,4-亚苯基)双(氧基))二苯甲酸；DPNI为N,N'-二(4-吡啶基)-1,4,5,8-萘四甲酰二亚胺；xG代表x个客体物种；该框架具有独特的rob拓扑结构。
该材料对同族气体展现出适度的CO₂选择性吸附性能：在298 K和273 K下，CO₂饱和吸附量分别为2.39和3.44 mmol·g⁻¹；基于单组分体积吸附等温线计算的分离比为：0.2 bar时，CO₂/N₂为189.4、CO₂/H₂为256.5、CO₂/CH₄为12.3；1 bar时，CO₂/N₂为6.8、CO₂/H₂为17.1、CO₂/CH₄为7.1。
该化合物同时对苯展现出相较于其脂肪族C₆同系物环己烷的选择性吸附性能。结合理论计算佐证的构效关系研究结果，进一步凸显了晶体工程原理在纳米多孔MOF领域中实现此类目标吸附性能的核心作用，为调控选择性吸附特性提供了关键指导。