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Title: Optimizing nanoporous materials for gas storage

Abstract

In this work, we address the question of which thermodynamic factors determine the deliverable capacity of methane in nanoporous materials. The deliverable capacity is one of the key factors that determines the performance of a material for methane storage in automotive fuel tanks. To obtain insights in how the molecular characteristics of a material are related to this deliverable capacity, we developed several statistical thermodynamic models. The predictions of these models are compared with the classical thermodynamics approach of Bhatia and Myers [Bhatia and Myers Langmuir, 2005, 22, 1688] and with the results of molecular simulations in which we screen the IZA zeolite structures and a hypothetical zeolite database of over 100,000 structures. Both the simulations and our models do not support the rule of thumb that, for methane storage, one should aim for an optimal heat of adsorption of 18.8 kJ/mol -1. Instead, our models show that one can identify an optimal heat of adsorption, but that this optimal heat of adsorption depends on the structure of the material. The different models we have developed are aimed to provide guidelines on how this optimal heat of adsorption is related to the molecular structure of the material.

Authors:
 [1];  [2];  [1];  [3];  [3];  [1]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
  2. Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of). Dept. of Chemical and Biomolecular Engineering
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
Contributing Org.:
National Energy Research Scientific Computing Center
OSTI Identifier:
1474404
Grant/Contract Number:  
FG02-12ER16362; SC0008688
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 16; Journal Issue: 12; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Simon, Cory M., Kim, Jihan, Lin, Li-Chiang, Martin, Richard L., Haranczyk, Maciej, and Smit, Berend. Optimizing nanoporous materials for gas storage. United States: N. p., 2013. Web. doi:10.1039/C3CP55039G.
Simon, Cory M., Kim, Jihan, Lin, Li-Chiang, Martin, Richard L., Haranczyk, Maciej, & Smit, Berend. Optimizing nanoporous materials for gas storage. United States. doi:10.1039/C3CP55039G.
Simon, Cory M., Kim, Jihan, Lin, Li-Chiang, Martin, Richard L., Haranczyk, Maciej, and Smit, Berend. Wed . "Optimizing nanoporous materials for gas storage". United States. doi:10.1039/C3CP55039G. https://www.osti.gov/servlets/purl/1474404.
@article{osti_1474404,
title = {Optimizing nanoporous materials for gas storage},
author = {Simon, Cory M. and Kim, Jihan and Lin, Li-Chiang and Martin, Richard L. and Haranczyk, Maciej and Smit, Berend},
abstractNote = {In this work, we address the question of which thermodynamic factors determine the deliverable capacity of methane in nanoporous materials. The deliverable capacity is one of the key factors that determines the performance of a material for methane storage in automotive fuel tanks. To obtain insights in how the molecular characteristics of a material are related to this deliverable capacity, we developed several statistical thermodynamic models. The predictions of these models are compared with the classical thermodynamics approach of Bhatia and Myers [Bhatia and Myers Langmuir, 2005, 22, 1688] and with the results of molecular simulations in which we screen the IZA zeolite structures and a hypothetical zeolite database of over 100,000 structures. Both the simulations and our models do not support the rule of thumb that, for methane storage, one should aim for an optimal heat of adsorption of 18.8 kJ/mol-1. Instead, our models show that one can identify an optimal heat of adsorption, but that this optimal heat of adsorption depends on the structure of the material. The different models we have developed are aimed to provide guidelines on how this optimal heat of adsorption is related to the molecular structure of the material.},
doi = {10.1039/C3CP55039G},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 12,
volume = 16,
place = {United States},
year = {Wed Dec 04 00:00:00 EST 2013},
month = {Wed Dec 04 00:00:00 EST 2013}
}

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Works referenced in this record:

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