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Extensive materials genome modeling study suggests best adsosrbent materials for natural gas storage already designed; 70% of ARPA-E target

Using a materials genome approach, a collaboration between EPFL, the University of California at Berkeley, Rice University, the Georgia Institute of Technology, Northwestern University, Lawrence Berkeley National Laboratory, and the Korea Advanced Institute of Science and Technology has searched for high-performance adsorbent materials to store natural gas in a vehicular fuel tank.

In their study, published in the RSC journal Energy & Environmental Science, they simulated more than 650,000 designs for nanoporous materials. They found that the best candidates for natural gas storage have already been designed—but that those best materials meet only 70% of the Advanced Research Projects Agency - Energy (ARPA-E) targets for natural gas storage on vehicles. (Earlier post.)

In other words, said Dr. Berend Smit, one of the corresponding authors of the study and with dual appointments at UC Berkeley and EPFL, this means that research groups around the world have already found the best nanoporous materials for methane storage.

We feel that future experimental efforts to improve this target will be a waste of time since the ARPA-E target is impossible to reach. Even if we find a material that is a few percent better, it will be nowhere close to the original target. Of course, an interesting question that this work raises is whether one can derive such a radical conclusion based on computer simulations alone.

—Berend Smit

Top material. The material with the highest predicted deliverable capacity in the study was a hypothetical porous polymer network (PPN), Adamantane 4387 1-net 004, exhibiting a 65 - 5.8 bar deliverable capacity of 196 v STP (standard temperature and pressure)/v. This material exhibits a largest included sphere of 11.75 Å; this is larger than a single methane molecule. The strong binding regions in orange indicate that multiple methane molecules can be efficiently packed into the pores. The computed surface area of this material is 1992 m2/cm3.

Because of its low energy density, natural gas has to be compressed or liquefied, which makes it difficult to integrate into vehicles. A popular solution is to store natural gas inside materials with nano-sized pores, and the search for such is often propelled through governmental targets.

ARPA-E, for example, wants to find a nanoporous material that can store methane with the same energy density of compressed natural gas, and do so at a lower pressure, applicable to car fuel tanks.

… the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we need to accelerate the development of new materials. This approach is particularly applicable to recently developed classes of nanoporous materials, such as metal–organic frameworks (MOFs), which are synthesized from a limited set of molecular building blocks that can be combined to generate a very large number of different structures.

In this Perspective, we illustrate how a materials genome approach can be used to search for high-performance adsorbent materials to store natural gas in a vehicular fuel tank. Drawing upon recent reports of large databases of existing and predicted nanoporous materials generated in silico, we have collected and compared on a consistent basis the methane uptake in over 650,000 materials based on the results of molecular simulation. The data that we have collected provide candidate structures for synthesis, reveal relationships between structural characteristics and performance, and suggest that it may be difficult to reach the current Advanced Research Project Agency-Energy (ARPA-E) target for natural gas storage.

—Simon et al.

The scientists hope that their findings will prevent what might be an unnecessary research effort.

We always hope that someone will discover a novel chemistry method that can reach this target, but 70% is already a major step forward and may very well be also interesting from a commercial point of view.

—Berend Smit


  • Simon C, Kim J, Gomez-Gualdron D, Camp J, Chung YG, Martin RL, Mercado R, Deem MW, Gunter D, Haranczyk M, Sholl D, Snurr RQ Smit B. (2015) “The Materials Genome in Action: Identifying the Performance Limits for Methane Storage” Energy Environ. Sci. doi: 10.1039/C4EE03515A


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