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) (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.
authors.affiliation: The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.|Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA, 94720, USA.
authors.forename: Jason S
authors.initials: JS
authors.lastname: Lee
authors.affiliation: Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA, 94720, USA.
authors.forename: Bess
authors.initials: B
authors.lastname: Vlaisavljevich
authors.affiliation: The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
authors.forename: David K
authors.initials: DK
authors.lastname: Britt
authors.affiliation: 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.
authors.forename: Craig M
authors.initials: CM
authors.lastname: Brown
authors.affiliation: Computational Research Division Lawrence, Berkeley National Laboratory, Berkeley, CA, 94720, USA.
authors.forename: Maciej
authors.initials: M
authors.lastname: Haranczyk
authors.affiliation: The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.|Department of Physics, University of California, Berkeley, CA, 94720, USA.
authors.forename: Jeffrey B
authors.initials: JB
authors.lastname: Neaton
authors.affiliation: 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.
authors.forename: Berend
authors.initials: B
authors.lastname: Smit
authors.affiliation: Department of Chemistry, University of California, Berkeley, CA, 94720, USA.|Division of Materials Sciences, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
authors.forename: Jeffrey R
authors.initials: JR
authors.lastname: Long
authors.affiliation: 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.
authors.forename: Wendy L
authors.initials: WL
authors.lastname: Queen
keywords: density functional theory; gas adsorption; in situ characterization; metal-organic frameworks; porous