materialscloud:2017.0005/v1
Published May 18, 2017 | Version v1
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Accurate Characterization of the Pore Volume in Microporous Crystalline Materials (Data Download)

Creators

  • 1. Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Switzerland
  • 2. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States
  • 3. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
  • 4. IMDEA Materials Institute, C/Eric Kandel 2, 28906 Getafe, Madrid, Spain

* Contact person

Description

Project Abstract: 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 volume, 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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References

Journal reference
Ongari, D.; Boyd, P.G.; Barthel, S.; Witman, M.; Haranczyk, M.; Smit, B. Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. Langmuir, 2017, 33 (51), pp 14529-14538., doi: 10.1021/acs.langmuir.7b01682

Journal reference
Ongari, D.; Boyd, P.G.; Barthel, S.; Witman, M.; Haranczyk, M.; Smit, B. Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. Langmuir, 2017, 33 (51), pp 14529-14538.