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

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 M2(dobdc) (dobdc4- = 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.

Authors:
 [1];  [2];  [3];  [4];  [5];  [6];  [7];  [8];  [9]
  1. The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA; Department of Chemical and Biomolecular Engineering, University of California, Berkeley CA 94720 USA
  2. Department of Chemical and Biomolecular Engineering, University of California, Berkeley CA 94720 USA
  3. The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA
  4. National Institute of Standards and Technology, Center for Neutron Research, Gaithersburg MD 20899 USA; Department of Chemical Engineering, University of Delaware, Newark DE 19716 USA
  5. Computational Research Division Lawrence, Berkeley National Laboratory, Berkeley CA 94720 USA
  6. The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA; Department of Physics, University of California, Berkeley CA 94720 USA
  7. Department of Chemical and Biomolecular Engineering, University of California, Berkeley CA 94720 USA; Department Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 CH Lausanne Switzerland
  8. Department of Chemistry, University of California, Berkeley CA 94720 USA; Division of Materials Sciences, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA
  9. The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA; Department Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 CH Lausanne Switzerland
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1370773
DOE Contract Number:  
SC0001015
Resource Type:
Journal Article
Journal Name:
Advanced Materials
Additional Journal Information:
Journal Volume: 27; Journal Issue: 38; Related Information: CGS partners with University of California, Berkeley; University of California, Davis; Lawrence Berkeley National Laboratory; University of Minnesota; National Energy Technology Laboratory; Texas A&M University; Journal ID: ISSN 0935-9648
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; membrane, carbon capture, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Lee, Jason S., Vlaisavljevich, Bess, Britt, David K., Brown, Craig M., Haranczyk, Maciej, Neaton, Jeffrey B., Smit, Berend, Long, Jeffrey R., and Queen, Wendy L. Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory. United States: N. p., 2015. Web. doi:10.1002/adma.201500966.
Lee, Jason S., Vlaisavljevich, Bess, Britt, David K., Brown, Craig M., Haranczyk, Maciej, Neaton, Jeffrey B., Smit, Berend, Long, Jeffrey R., & Queen, Wendy L. Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory. United States. doi:10.1002/adma.201500966.
Lee, Jason S., Vlaisavljevich, Bess, Britt, David K., Brown, Craig M., Haranczyk, Maciej, Neaton, Jeffrey B., Smit, Berend, Long, Jeffrey R., and Queen, Wendy L. Thu . "Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory". United States. doi:10.1002/adma.201500966.
@article{osti_1370773,
title = {Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory},
author = {Lee, Jason S. and Vlaisavljevich, Bess and Britt, David K. and Brown, Craig M. and Haranczyk, Maciej and Neaton, Jeffrey B. and Smit, Berend and Long, Jeffrey R. and Queen, Wendy L.},
abstractNote = {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 M2(dobdc) (dobdc4- = 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.},
doi = {10.1002/adma.201500966},
journal = {Advanced Materials},
issn = {0935-9648},
number = 38,
volume = 27,
place = {United States},
year = {2015},
month = {5}
}

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