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Dr. Todd R. Zeitler, Timothy Van Heest, Prof. David S. Sholl, Dr. Mark D. Allendorf and Dr. Jeffery A. Greathouse Predicting Low-Pressure O2 Adsorption in Nanoporous Framework Materials for Sensing Applications ChemPhysChem 14

Version of Record online: 2 OCT 2013 | DOI: 10.1002/cphc.201300682

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Smaller is better: A set of 98 nanoporous framework material (NFM) structures was investigated by classical Grand canonical Monte Carlo simulations for low-pressure O2 adsorption properties. 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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