title: Large-scale screening of hypothetical metal-organic frameworks.
abstract: Metal-organic frameworks (MOFs) are porous materials constructed from modular molecular building blocks, typically metal clusters and organic linkers. These can, in principle, be assembled to form an almost unlimited number of MOFs, yet materials reported to date represent only a tiny fraction of the possible combinations. Here, we demonstrate a computational approach to generate all conceivable MOFs from a given chemical library of building blocks (based on the structures of known MOFs) and rapidly screen them to find the best candidates for a specific application. From a library of 102 building blocks we generated 137,953 hypothetical MOFs and for each one calculated the pore-size distribution, surface area and methane-storage capacity. We identified over 300 MOFs with a predicted methane-storage capacity better than that of any known material, and this approach also revealed structure-property relationships. Methyl-functionalized MOFs were frequently top performers, so we selected one such promising MOF and experimentally confirmed its predicted capacity.
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University, 2145 Sheridan Road, Evanston, Illinois                 60208, USA.
authors.forename: Christopher E
authors.initials: CE
authors.lastname: Wilmer
authors.forename: Michael
authors.initials: M
authors.lastname: Leaf
authors.forename: Chang Yeon
authors.initials: CY
authors.lastname: Lee
authors.forename: Omar K
authors.initials: OK
authors.lastname: Farha
authors.forename: Brad G
authors.initials: BG
authors.lastname: Hauser
authors.forename: Joseph T
authors.initials: JT
authors.lastname: Hupp
authors.forename: Randall Q
authors.initials: RQ
authors.lastname: Snurr
mesh_terms: D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*
chemical_list: D008670:Metals; D009930:Organic Chemicals