Abstract
Using periodic DFT calculations, we have illustrated how selective binding of O2 over N2 and H2 occurs in Cr-based metal–organic frameworks (MOFs). In particular, the role of spin state and spin coupling in selective gas binding is highlighted. As selective O2 binding is required for oxygen concentrators, the proposed idea has high commercial value. More information can be found in the Research Article by S. Pal, G. Rajaraman et al. (DOI: 10.1002/chem.202104526).
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