The materials genome in action: identifying the performance limits for methane storage

Abstract

Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, 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. Broader contextNatural gas, mostly methane, is an attractive replacement for petroleum fuels for automotive vehicles because of its economic and environmental advantages. However, it suffers from a low volumetric energy density, necessitating densication to yield reasonable driving ranges from a full fuel tank. Densication strategies in the market today, liquefaction and compression, require expensive and cumbersome vehicular fuel tanks and rell station infrastructure. If we are able to develop a nanoporous adsorbent material to store natural gas at ambient temperature and moderate pressure, one could envision a simple fuel tank that can be relled at home. Modern, advanced nanoporous materials are highly tunable, inundating researchers with practically innite possibilities of materials to synthesize and test for methane storage. The current research is focused on nding among these millions of possible materials one that can be used to store natural gas without using liquefaction or compression processes. In this Perspective, we adopt a computational approach to screen databases of over 650 000 nanoporous material structures. Using this nanoporous materials genome approach, we reveal relationships between structural characteristics and performance, and suggest that it may be difficult, if not impossible, to reach the current Advanced Research Project Agency-Energy (ARPA-E) target for natural gas storage using nanoporous materials.

Computational development of the nanoporous materials genome

“…For example, it was found that a region of high performing materials possessed largest cavity diameters of 10 -12 Å 31,36 , a region which was later expanded to 8.0 -14.5 Å when a wider breadth of materials was considered 30 . Likewise, several studies…”

“…Methane storage capacity is by far the most studied sorption property in the field of computational high throughput screening of nanoporous materials [27][28][29][30][31][32][33][34][35][36][37]83 . There are several reasons for this, the first being that there is considerable interest in safely and efficiently storing methane for use as an alternative, clean-burning fuel in motor vehicles.…”

“…Here, computational discovery is typically the first step, always to be followed by experimental work. It would seem obvious to adopt a similar strategy for nanoporous materials design, and sure enough in the past 5 years we have witnessed the proliferation of studies on virtual high-throughput screening of porous materials for gas capture and storage applications [27][28][29][30][31][32][33][34][35][36][37] .…”

User applications driven by the community contribution framework MPContribs in the Materials Project

“…These data are accessible through the production MP website via a porous materials "app" [11] that allows for interactive browsing of the multidimensional space of porous materials properties. This graphical search interface allows the user to plot the values of pairs of properties, pan and zoom on the graph, and then list all materials in a region of interest, and select from that list for a detailed per-material view.…”

NMR studies of methane and hydrogen in microporous materials

“…The absorption and dynamics of H 2 and CH 4 among other light gases (CO, CO 2 , N 2 …) when confined to the internal cages of mesoporous structures has received great interest in recent years because of the potential use of these mesoporous materials (MOFs, MCM, zeolites...) for the storage and transport of commercially important gases [1][2][3][4][5][6][7]. The efficiencies of various nanoporous and microporous materials for storage and ease of removal depend crucially on the thermodynamic properties of these gases at or near the surfaces of the chosen materials [8][9][10][11][12].…”