A scalable, reproducible method of synthesizing UiO-66- and UiO-67-type MOFs, entailing the addition of HCl to the reaction mixture, has been investigated. The new protocol requires a fraction of the time of previously reported procedures, yields exceptional porosities, and works with a range of linkers.
There is an almost unlimited number of metal-organic frameworks (MOFs). This creates exciting opportunities but also poses a problem: how do we quickly find the best MOFs for a given application? Molecular simulations have advanced sufficiently that many MOF properties - especially structural and gas adsorption properties - can be predicted computationally, and molecular modeling techniques are now used increasingly to guide the synthesis of new MOFs. With increasing computational power and improved simulation algorithms, it has become possible to conduct high-throughput computational screening to identify promising MOF structures and uncover structure-property relations. We review these efforts and discuss future directions in this new field.
Metal–organic
frameworks (MOFs) are promising materials
for a range of energy and environmental applications. Here we describe
in detail a computational algorithm and code to generate MOFs based
on edge-transitive topological nets for subsequent evaluation via
molecular simulation. This algorithm has been previously used by us
to construct and evaluate 13 512 MOFs of 41 different topologies
for cryo-adsorbed hydrogen storage. Grand canonical Monte Carlo simulations
are used here to evaluate the 13 512 structures for the storage
of gaseous fuels such as hydrogen and methane and nondistillative
separation of xenon/krypton mixtures at various operating conditions.
MOF performance for both gaseous fuel storage and xenon/krypton separation
is influenced by topology. Simulation data suggest that gaseous fuel
storage performance is topology-dependent due to MOF properties such
as void fraction and surface area combining differently in different
topologies, whereas xenon/krypton separation performance is topology-dependent
due to how topology constrains the pore size distribution.
Metal–organic frameworks (MOFs) are porous materials synthesized by combining inorganic and organic molecular building blocks into crystalline networks of distinct topologies.
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