Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

Metal-organic frameworks (MOFs) have gained much attention as next-generation porous media for various applications, especially gas separation/storage, and catalysis. New MOFs are regularly reported; however, to develop better materials in a timely manner for specific applications, the interactions between guest molecules and the internal surface of the framework must first be understood. A combined experimental and theoretical approach is presented, which proves essential for the elucidation of small-molecule interactions in a model MOF system known as M-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, or Zn), a material whose adsorption properties can be readily tuned via chemical substitution. It is additionally shown that the study of extensive families like this one can provide a platform to test the efficacy and accuracy of developing computational methodologies in slightly varying chemical environments, a task that is necessary for their evolution into viable, robust tools for screening large numbers of materials.


Published in:
Advanced Materials, 27, 38, 5785-5796
Year:
2015
Publisher:
Weinheim, Wiley-Blackwell
ISSN:
0935-9648
Keywords:
Laboratories:




 Record created 2015-12-02, last modified 2018-03-18

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