Methane Adsorption in Metal-Organic Frameworks Containing Nanographene Linkers: A Computational Study
Methane Adsorption in Metal-Organic Frameworks Containing Nanographene Linkers: A Computational Study
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DOI：
10.1021/jp503210h
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发表时间：
2014-07-24
影响因子：
3.7
通讯作者：
Schroeder, Martin
中科院分区：
文献类型：
--
作者：
Bichoutskaia, Elena;Suyetin, Mikhail;Schroeder, Martin
已知金属-有机骨架（MOF）材料通过母体有机连接体的伸长而易于膨胀。对于一类具有Rht拓扑结构的（3，24）型连接MOFs，研究了连接基团的类型和长度对其结构和气体吸附性能的影响.所得结果与类似结构和拓扑结构的已知MOF材料相比毫不逊色。我们发现，一个平坦的纳米石墨烯样的中央核心的存在下，增加了框架的几何表面积，维持额外的苯环，并促进连接器的伸长和有效地占领的空隙空间的客体分子。这提供了一种可行的连接体修饰方法，具有增强甲烷和其他气体分子摄取的潜力。
Metal-organic framework (MOF) materials are known to be amenable to expansion through elongation of the parent organic linker. For a family of model (3,24)connected MOFs with the rht topology, in which the central part of organic linker comprises a hexabenzocoronene unit, the effect of the linker type and length on their structural and gas adsorption properties is studied computationally. The obtained results compare favorably with known MOF materials of similar structure and topology. We find that the presence of a flat nanographene-like central core increases the geometric surface area of the frameworks, sustains additional benzene rings, and promotes linker elongation and the efficient occupation of the void space by guest molecules. This provides a viable linker modification method with potential for enhancement of uptake for methane and other gas molecules.