Calculating geometric surface areas as a characterization tool for metal-organic frameworks
Calculating geometric surface areas as a characterization tool for metal-organic frameworks
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DOI：
10.1021/jp074723h
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发表时间：
2007-10-25
影响因子：
3.7
通讯作者：
Snurr, Randall Q.
中科院分区：
文献类型：
--
作者：
Dueren, Tina;Millange, Franck;Snurr, Randall Q.
金属有机框架（MOFs）合成的积木的方法从有机连接器和金属角单元提供了机会，设计材料的吸附应用，通过组装适当的积木具有高表面积。在本文中，我们表明，从晶体结构的几何方式计算的表面积是一个有用的工具，用于表征MOFs。我们认为，可及的表面积，而不是广泛使用的康诺利表面积是合适的表面积来表征结晶固体吸附应用。用对应于感兴趣的吸附物的探针直径计算的可及表面积提供了筛选和比较吸附剂的简单方法。我们调查的探针分子直径上的可及表面积的影响，并讨论了增加的表面积的金属有机框架的使用链状结构的影响。我们还表明，可及表面积提供了一个有用的工具，用于判断合成样品的质量。实验表面积可能会受到不利影响，在活化，晶体崩溃，或相互渗透过程中不完全的溶剂去除。易于计算的可及表面积为完美晶体的理论上限提供了基准。
Metal-organic frameworks (MOFs) synthesized in a building-block approach from organic linkers and metal corner units offer the opportunity to design materials with high surface areas for adsorption applications by assembling the appropriate building blocks. In this paper, we show that the surface area calculated in a geometric fashion from the crystal structure is a useful tool for characterizing MOFs. We argue that the accessible surface area rather than the widely used Connolly surface area is the appropriate surface area to characterize crystalline solids for adsorption applications. The accessible surface area calculated with a probe diameter corresponding to the adsorbate of interest provides a simple way to screen and compare adsorbents. We investigate the effects of the probe molecule diameter on the accessible surface area and discuss the implications for increasing the surface area of metal-organic frameworks by the use of catenated structures. We also demonstrate that the accessible surface area provides a useful tool for judging the quality of a synthesized sample. Experimental surface areas can be adversely affected by incomplete solvent removal during activation, crystal collapse, or interpenetration. The easily calculated accessible surface area provides a benchmark for the theoretical upper limit for a perfect crystal.