Large-Scale Screening of Hypothetical Metal-Organic Frameworks

New method removes discovery bottleneck by identifying materials with promisePorous crystals called metal-organic frameworks, with their nanoscopic pores and incredibly high surface areas, are excellent materials for natural gas storage. But with millions of different structures possible,...

New method removes discovery bottleneck by identifying materials with promise

Porous crystals called metal-organic frameworks, with their nanoscopic pores and incredibly high surface areas, are excellent materials for natural gas storage. But with millions of different structures possible, where does one focus?

A Northwestern University research team has developed a computational method that can save scientists and engineers valuable time in the discovery process. The new algorithm automatically generates and tests hypothetical metal-organic frameworks (MOFs), rapidly zeroing in on the most promising structures. These MOFs then can be synthesized and tested in the lab.

Using their method, the researchers quickly identified more than 300 different MOFs that are predicted to be better than any known material for methane (natural gas) storage. The researchers then synthesized one of the promising materials and found it beat the U.S. Department of Energy (DOE) natural gas storage target by 10 percent.

There already are 13 million vehicles on the road worldwide today that run on natural gas -- including many buses in the U.S. -- and this number is expected to increase sharply due to recent discoveries of natural gas reserves.

Metal-Organic Frameworks

Synthesis and Structure of IRMOF-1 IRMOF ≡ Isoreticular Metal Organic Framework

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