Journal
MICROPOROUS AND MESOPOROUS MATERIALS
Volume 165, Issue -, Pages 32-39Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.micromeso.2012.07.049
Keywords
Metal-organic framework; Zeolitic imidazolate framework; Pore characterization; Accessible volume; Accessible surface area
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Funding
- National Science Foundation [NSF EFRI-0937706]
- National Defense Science and Engineering Graduate (NDSEG) fellowship
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1263165] Funding Source: National Science Foundation
- Emerging Frontiers & Multidisciplinary Activities
- Directorate For Engineering [0937706] Funding Source: National Science Foundation
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Microporous materials, such as zeolites and metal-organic frameworks (MOFs), are commonly considered for shape-selective separations and catalysis. With the large number of known and hypothetical structures available, computational techniques are needed to identify the most promising structures for applications of interest. We have developed an automated computational framework based on optimization, geometry, and graph algorithms to fully characterize the three-dimensional pore structures of MOFs. Our methods automatically identify the portals, channels, and cages of a MOF and describe their geometry and connectivity. Furthermore, we calculate quantities of interest including pore size distribution, accessible volume, accessible surface area, pore limiting diameter, and largest cavity diameter. Our computational framework has been applied to over 800 experimental MOFs, including zeolitic imidazolate frameworks (ZIFs), and over 1600 hypothetical MOFs. MOFomics, an online database of pore characterizations and the first web tool for MOFs that allows user submissions, is made freely available to the scientific communit (http://helios.princeton.edu/mofomics/). (c) 2012 Elsevier Inc. All rights reserved.
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