Journal article
Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory
Advanced materials (Weinheim), Vol.27(38), pp.5785-5796
10/14/2015
DOI: 10.1002/adma.201500966
PMID: 26033176
Abstract
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.
Details
- Title: Subtitle
- Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory
- Creators
- Jason S. Lee - Lawrence Berkeley National LaboratoryBess Vlaisavljevich - University of California, BerkeleyDavid K. Britt - Lawrence Berkeley National LaboratoryCraig M. Brown - NIST Center for Neutron ResearchMaciej Haranczyk - Lawrence Berkeley National LaboratoryJeffrey B. Neaton - Lawrence Berkeley National LaboratoryBerend Smit - University of California, BerkeleyJeffrey R. Long - University of California, BerkeleyWendy L. Queen - Lawrence Berkeley National Laboratory
- Resource Type
- Journal article
- Publication Details
- Advanced materials (Weinheim), Vol.27(38), pp.5785-5796
- DOI
- 10.1002/adma.201500966
- PMID
- 26033176
- NLM abbreviation
- Adv Mater
- ISSN
- 0935-9648
- eISSN
- 1521-4095
- Publisher
- Wiley
- Number of pages
- 12
- Grant note
- DE-SC0001015 / U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; United States Department of Energy (DOE) DE-AC02-05CH11231 / Center for Applied Mathematics for Energy Research Applications (CAMERA) - U.S. Department of Energy DE-FG02-12ER16362 / Nanoporous Materials Genome Center of the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences
- Language
- English
- Date published
- 10/14/2015
- Academic Unit
- Chemistry
- Record Identifier
- 9984618507102771
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