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

Published

October 14, 2015

Author(s)

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

Abstract

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.

Citation

Advanced Materials

Volume

27

Issue

38

Pub Type

Journals

Download Paper

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Keywords

Review, metal organic framework, gas adsorption

Citation

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], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=918186 (Accessed October 28, 2025)