The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA; Department of Chemical and Biomolecular Engineering, University of California, Berkeley CA 94720 USA
Department of Chemical and Biomolecular Engineering, University of California, Berkeley CA 94720 USA
The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA
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
Computational Research Division Lawrence, Berkeley National Laboratory, Berkeley CA 94720 USA
The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA; Department of Physics, University of California, Berkeley CA 94720 USA
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
Department of Chemistry, University of California, Berkeley CA 94720 USA; Division of Materials Sciences, Lawrence Berkeley National Laboratory, Berkeley CA 94720 USA
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
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.
Lee, Jason S., Vlaisavljevich, Bess, Britt, David K., Brown, Craig M., Haranczyk, Maciej, Neaton, Jeffrey B., Smit, Berend, Long, Jeffrey R., & Queen, Wendy L. (2015). Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory. Advanced Materials, 27(38). https://doi.org/10.1002/adma.201500966
Lee, Jason S., Vlaisavljevich, Bess, Britt, David K., et al., "Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory," Advanced Materials 27, no. 38 (2015), https://doi.org/10.1002/adma.201500966
@article{osti_1370773,
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.},
title = {Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory},
annote = {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},
url = {https://www.osti.gov/biblio/1370773},
journal = {Advanced Materials},
issn = {ISSN 0935-9648},
number = {38},
volume = {27},
place = {United States},
publisher = {Wiley},
year = {2015},
month = {05}}