skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

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 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. Laboratory of Molecular Simulation, Institut des Sciences et Ingeénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Valais, Switzerland
  2. Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94760, United States
  3. IMDEA Materials Institute, C/Eric Kandel 2, 28906 Getafe, Madrid, Spain, Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States
Publication Date:
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); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1368597
Alternate Identifier(s):
OSTI ID: 1415446; OSTI ID: 1530274
Grant/Contract Number:  
SC0001015; AC02-05CH11231
Resource Type:
Published Article
Journal Name:
Langmuir
Additional Journal Information:
Journal Name: Langmuir; Journal ID: ISSN 0743-7463
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

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., 2017. 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. Wed . "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 = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acs.langmuir.7b01682

Citation Metrics:
Cited by: 11 works
Citation information provided by
Web of Science

Save / Share: