Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications

Colon, Yamil J.; Gomez-Gualdron, Diego A.; Snurr, Randall Q.

doi:10.1021/acs.cgd.7b00848

Title: Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications

Journal Article · Mon Sep 11 00:00:00 EDT 2017 · Crystal Growth and Design

DOI:https://doi.org/10.1021/acs.cgd.7b00848· OSTI ID:1417843

Colon, Yamil J. ^[1]; Gomez-Gualdron, Diego A. ^[2];

^[3]

Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Northwestern Univ., Evanston, IL (United States); Colorado School of Mines, Golden, CO (United States)
Northwestern Univ., Evanston, IL (United States)

Metal-organic frameworks (MOFs) are promising materials for a range of energy and environmental applications. Here we describe in detail a computational algorithm and code to generate MOFs based on edge-transitive topological nets for subsequent evaluation via molecular simulation. This algorithm has been previously used by us to construct and evaluate 13 512 MOFs of 41 different topologies for cryo-adsorbed hydrogen storage. Grand canonical Monte Carlo simulations are used here to evaluate the 13 512 structures for the storage of gaseous fuels such as hydrogen and methane and nondistillative separation of xenon/krypton mixtures at various operating conditions. MOF performance for both gaseous fuel storage and xenon/krypton separation is influenced by topology. In conclusion, simulation data suggest that gaseous fuel storage performance is topology-dependent due to MOF properties such as void fraction and surface area combining differently in different topologies, whereas xenon/krypton separation performance is topology-dependent due to how topology constrains the pore size distribution.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1417843

Journal Information:: Crystal Growth and Design, Vol. 17, Issue 11; ISSN 1528-7483

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 116 works

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