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



Jason S. Lee, Bess Vlaisavljevich, David K. Britt, Craig Brown, Maciej Haranczyk, Jeffrey B. Neaton, Berend Smit, Jeffrey R. Long, W. L. Queen


Metal-organic frameworks (MOFs) have gained much attention as next generation porous media for various applications, especially gas separations/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. In this review, we present a combined experimental and theoretical approach that proves essential for the elucidation of small-molecule interactions in a model MOF system known as M2(dobdc) (where M = Mg, Mn, Fe, Co, Ni, Cu, or Zn), a material whose adsorption properties can be readily tuned via chemical substitution. We additionally show 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.
Advanced Materials


Review, metal organic framework, gas adsorption


Lee, J. , Vlaisavljevich, B. , Britt, D. , Brown, C. , Haranczyk, M. , Neaton, J. , Smit, B. , Long, J. and Queen, W. (2015), Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory, Advanced Materials, [online], (Accessed July 16, 2024)


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Created October 13, 2015, Updated October 12, 2021