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Predicting Low‐Pressure O 2 Adsorption in Nanoporous Framework Materials for Sensing Applications
Author(s) -
Zeitler Todd R.,
Van Heest Timothy,
Sholl David S.,
Allendorf Mark D.,
Greathouse Jeffery A.
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201300682
Subject(s) - nanoporous , adsorption , materials science , chemical engineering , nanotechnology , chemistry , engineering
A set of 98 nanoporous framework material (NFM) structures was investigated by classical Grand canonical Monte Carlo simulations for low‐pressure O 2 adsorption properties (Henry’s constant and isosteric heat of adsorption). The set of materials includes those that have shown high O 2 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 O 2 adsorption—one distinct limitation is a lack of sufficient O 2 –metal interactions to be able to describe O 2 interaction with open metal sites. Nonetheless, those structures without open metal sites that have very small pores (<2.5 Å) show increased O 2 /N 2 selectivity. Additionally, O 2 /N 2 mixture simulations show that in some cases, H 2 O or N 2 can hinder O 2 uptake for NFMs with small pores due to competitive adsorption.