期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 9, 期 14, 页码 4037-4044出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b01749
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资金
- Center for Understanding and Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0012577]
- National Science Foundation [1604375]
- DOE Office of Science User Facility [CNMS2016-212]
Because defects are ubiquitous in materials, they may play an important role in affecting the performance of materials in practical applications. Here, 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.
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