Journal Article10.1021/JA071174K
Applicability of the BET method for determining surface areas of microporous metal-organic frameworks.
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TL;DR: Grand canonical Monte Carlo simulations were used to predict adsorption isotherms for nitrogen in a series of MOFs to test the applicability of the BET theory for obtaining surface areas of microporous MOFs, and the results provide a strong validation that the bet theory can be used to obtain surface areasof MOFs.
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Abstract: The surface area is one of the most important quantities for characterizing novel porous materials. The BET analysis is the standard method for determining surface areas from nitrogen adsorption isotherms and was originally derived for multilayer gas adsorption onto flat surfaces. Metal-organic frameworks (MOFs) are a relatively new class of crystalline, porous materials that have been shown to exhibit very large BET surface areas. These materials are microporous and possess surfaces that are far from flat. In some MOFs, adsorption occurs through a pore-filling mechanism rather than by layer formation. Thus, it is unclear whether BET surface area numbers reported for these materials are truly meaningful. Given the standard practice of reporting BET surface areas for novel porous materials, a critical test of the BET method is much needed. In this work, grand canonical Monte Carlo simulations were used to predict adsorption isotherms for nitrogen in a series of MOFs. The predicted isotherms were used as pseudoexperimental data to test the applicability of the BET theory for obtaining surface areas of microporous MOFs. BET surface areas calculated from the simulated isotherms agree very well with the accessible surface areas calculated directly from the crystal structures in a geometric fashion. In addition, the surface areas agree well with experimental reports in the literature. These results provide a strong validation that the BET theory can be used to obtain surface areas of MOFs.
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References
•Book
Physical chemistry of surfaces
Arthur W. Adamson
- 01 Jan 1960
TL;DR: In this paper, the authors discuss the nature and properties of liquid interfaces, including the formation of a new phase, nucleation and crystal growth, and the contact angle of surfaces of solids.
12.2K
Functional porous coordination polymers.
TL;DR: The aim is to present the state of the art chemistry and physics of and in the micropores of porous coordination polymers, and the next generation of porous functions based on dynamic crystal transformations caused by guest molecules or physical stimuli.
10.4K
Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage
Mohamed Eddaoudi,Jaheon Kim,Nathaniel L. Rosi,David T. Vodak,Joseph Wachter,Michael O'Keeffe,Omar M. Yaghi +6 more
TL;DR: Metal-organic framework (MOF-5), a prototype of a new class of porous materials and one that is constructed from octahedral Zn-O-C clusters and benzene links, was used to demonstrate that its three-dimensional porous system can be functionalized with the organic groups and can be expanded with the long molecular struts biphenyl, tetrahydropyrene, pyrene, and terphenyl.
7.8K
Design and synthesis of an exceptionally stable and highly porous metal-organic framework
TL;DR: In this article, an organic dicarboxylate linker is used in a reaction that gives supertetrahedron clusters when capped with monocarboxyates.