Detection of low gas concentrations using MOFs has been studied experimentally and via computational simulation for a number of gases. Oxygen detection is a particularly challenging issue, given that the size of an O2 molecule is nearly the same as that of N. Most studies to date have been interested in selective adsorption of oxygen over nitrogen at low temperatures (～87 K). However, the detection of oxygen at room temperature has yet to be studied systematically for a large number of structures. Oxygen detection is important in inert environments (e.g., N2) where the oxidation of a metal component—or simply the presence of oxygen—would be disastrous. Here, we have undertaken a computational study of low-level oxygen uptake for a broad range of structures (MOF, COF, ZIF, and porphyrin) using a combination of classical GCMC and quantum DFT simulations.
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