Predicting Low-Pressure O2 Adsorption in Nanoporous Framework Materials for Sensing Applications |
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| Authors: | Dr. Todd R. Zeitler Timothy Van Heest Prof. David S. Sholl Dr. Mark D. Allendorf Dr. Jeffery A. Greathouse |
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| Affiliation: | 1. Sandia National Laboratories, Albuquerque, New Mexico 87185 (USA), Fax: (+1) 505 844 7354;2. School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive, Atlanta, Georgia 30332-0100 (USA);3. Sandia National Laboratories, Livermore, California 94551 (USA) |
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| Abstract: | A set of 98 nanoporous framework material (NFM) structures was investigated by classical Grand canonical Monte Carlo simulations for low-pressure O2 adsorption properties (Henry’s constant and isosteric heat of adsorption). The set of materials includes those that have shown high O2 uptake experimentally as well as a subset of more than 2000 structures previously screened for noble-gas uptake. While use of the general force field UFF is fruitful for noble-gas adsorption studies, its use is shown to be limited for the case of O2 adsorption—one distinct limitation is a lack of sufficient O2–metal interactions to be able to describe O2 interaction with open metal sites. Nonetheless, those structures without open metal sites that have very small pores (<2.5 Å) show increased O2/N2 selectivity. Additionally, O2/N2 mixture simulations show that in some cases, H2O or N2 can hinder O2 uptake for NFMs with small pores due to competitive adsorption. |
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| Keywords: | metal–organic frameworks Monte Carlo simulations oxygen adsorption porous materials sensors |
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