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Title: Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

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. Lasty, 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.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ;  [1] ; ORCiD logo [2] ;  [3] ; ORCiD logo [1]
  1. Ecole Polytechnique Federale de Lausanne (EPFL), Valais (Switzerland)
  2. Univ. of California, Berkeley, CA (United States)
  3. IMDEA Materials Institute, Madrid (Spain); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-05CH11231; SC0001015
Type:
Published Article
Journal Name:
Langmuir
Additional Journal Information:
Journal Volume: 33; Journal Issue: 51; Journal ID: ISSN 0743-7463
Publisher:
American Chemical Society
Research Org:
Univ. of California, Berkeley, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE
OSTI Identifier:
1368597
Alternate Identifier(s):
OSTI ID: 1415446

Ongari, Daniele, Boyd, Peter G., Barthel, Senja, Witman, Matthew, Haranczyk, Maciej, and Smit, Berend. Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. United States: N. p., Web. doi:10.1021/acs.langmuir.7b01682.
Ongari, Daniele, Boyd, Peter G., Barthel, Senja, Witman, Matthew, Haranczyk, Maciej, & Smit, Berend. Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. United States. doi:10.1021/acs.langmuir.7b01682.
Ongari, Daniele, Boyd, Peter G., Barthel, Senja, Witman, Matthew, Haranczyk, Maciej, and Smit, Berend. 2017. "Accurate Characterization of the Pore Volume in Microporous Crystalline Materials". United States. doi:10.1021/acs.langmuir.7b01682.
@article{osti_1368597,
title = {Accurate Characterization of the Pore Volume in Microporous Crystalline Materials},
author = {Ongari, Daniele and Boyd, Peter G. and Barthel, Senja and Witman, Matthew and Haranczyk, Maciej and Smit, Berend},
abstractNote = {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. Lasty, 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.},
doi = {10.1021/acs.langmuir.7b01682},
journal = {Langmuir},
number = 51,
volume = 33,
place = {United States},
year = {2017},
month = {6}
}