Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations

Journal Article · Sun Jun 24 00:00:00 EDT 2018 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.8b01749· OSTI ID:1470674

Han, Chu ^[1]; Verploegh, Ross J. ^[2]; Sholl, David S. ^[2]

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1. Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical & Biomolecular Engineering, and School of Chemistry & Biochemistry
2. Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical & Biomolecular Engineering

Because defects are ubiquitous in materials, they may play an important role in affecting the performance of materials in practical applications. In this paper, we investigate the influence of point defects on the diffusion of molecules including water, hydrocarbons, and acid gases in zeolitic imidazolate framework-8 (ZIF-8) using molecular simulations. To make these simulations possible, we introduce a force field that extends previous descriptions of pristine ZIF-8 to include experimentally relevant point defects. In general, the point defects we examined increase the local hopping rate for molecular diffusion, suggesting that low concentrations of these defects will not dominate long-range molecular diffusion in ZIF-8.

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Grant/Contract Number: SC0012577
• OSTI ID: 1470674
• Journal Information: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 14 Vol. 9; ISSN 1948-7185
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

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