Journal
LANGMUIR
Volume 33, Issue 51, Pages 14529-14538Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.langmuir.7b01682
Keywords
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Funding
- European Research Council (ERC) under the European Union [666983]
- National Center of Competence in Research (NCCR), Materials' Revolution: Computational Design and Discovery of Novel Materials (MARVEL), of the Swiss National Science Foundation (SNSF)
- Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0001015]
- Center for Applied Mathematics for Energy Research Applications (CAMERA) - U.S. Department of Energy [DE-AC02-05CH11231]
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Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium, and probe center pore volumes, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe-accessible and-occupiable pore volume. We show that, unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms.
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