In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

Metal–organic
frameworks (MOFs) are actively being explored as potential adsorbed
natural gas storage materials for small vehicles. Experimental exploration
of potential materials is limited by the throughput of synthetic chemistry.
We here describe a computational methodology to complement and guide
these experimental efforts. The method uses known chemical transformations
in silico to identify MOFs with high methane deliverable capacity.
The procedure explicitly considers synthesizability with geometric
requirements on organic linkers. We efficiently search the composition
and conformation space of organic linkers for 9 MOF networks, finding
48 materials with higher predicted deliverable capacity (at 65 bar
storage, 5.8 bar depletion, and 298 K) than MOF-5 in 4 of the 9 networks.
The best material has a predicted deliverable capacity 8% higher than
that of MOF-5.