Optimizing nanoporous materials for gas storage

Simon, Cory M.; Kim, Jihan; Lin, Li-Chiang; Martin, Richard L.; Haranczyk, Maciej; Smit, Berend

doi:10.1039/C3CP55039G

Title: Optimizing nanoporous materials for gas storage

Journal Article · Wed Dec 04 00:00:00 EST 2013 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C3CP55039G· OSTI ID:1474404

Simon, Cory M. ^[1]; Kim, Jihan ^[2]; Lin, Li-Chiang ^[1]; Martin, Richard L. ^[3]; Haranczyk, Maciej ^[3]; Smit, Berend ^[1]

Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering
Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of). Dept. of Chemical and Biomolecular Engineering
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

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.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Contributing Organization:: National Energy Research Scientific Computing Center

Grant/Contract Number:: FG02-12ER16362; SC0008688

OSTI ID:: 1474404

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 16, Issue 12; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 70 works

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