(218i) Computationally-Efficient High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage

Metal-organic frameworks (MOFs) are porous materials consisting of metal nodes connected with organic linkers. These materials can have high surface area and porosity, which make them interesting candidates for applications in gas separation and storage. Since MOFs can be made from many different nodes, linkers, and functional groups, there are a huge number of possible MOF structures. High-throughput computational screening can efficiently characterize large numbers of materials to identify the best candidates for applications such as gas separation and storage. [1,2]

We have used high-throughput screening techniques paired with grand canonical Monte Carlo simulations to calculate the hydrogen storage capacity for tens of thousands of MOFs. We will discuss commonalities in the structural and textual properties among the top-performing candidates from this screening and further explore how the information gleaned from high-throughput screening can inform the design of new materials that can be synthesized for hydrogen storage applications.

Due to the significant computational cost of performing GCMC simulations for a large number of MOFs, we will introduce an efficient screening method that can estimate the storage capacity for thousands of structures in a small fraction of the time required for full GCMC simulations. This allows us to quickly identify the most promising candidates for more detailed study, and this technique can be applied to other gases, such as methane, as well as a wide range of temperatures and pressures.

1. Y.J. Colon, R.Q. Snurr, “High-throughput computational screening of metal-organic frameworks.” Chem. Soc. Rev. 43, 5735-5749 (2014)
2. N. S. Bobbitt, J. Chen, R. Q. Snurr, "High-Throughput Screening of Metal–Organic Frameworks for Hydrogen Storage at Cryogenic Temperature." The Journal of Physical Chemistry C 120(48), 27328-27341 (2016)