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  • Graphics for research article in the Journal of Physical Chemistry C: Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening
    10/23/18

    Air separation by catechol-ligated transition metals: a quantum chemical screening

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening: cover for Journal of Physical Chemistry C

The separation of O2 and N2 from air plays a large role in industry but is currently accomplished through energy-intensive cryogenic distillation. In pursuit of materials that could enable high-purity O2 production with lower energetic costs, work performed at the Nanoporous Materials Genome Center reports a theoretical screening of metalated catecholates for metal–organic frameworks (MOFs).

The study was carried out by graduate student Samuel Stoneburner of the group of Professor Laura Gagliardi. The study considered catecholates with all first-row transition metals and found that most of them are predicted to bind O2 much stronger than N2. High-level theoretical treatment demonstrated that the strong O2 binding arises from redox activity between the metal-catecholate and the O2 molecule.

This work has inspired an ongoing collaborative effort to develop MOFs with these metal-catecholate features for air separation. The work has been recently published in the Journal of Physical Chemistry C and selected as front cover. This work was supported by the Nanoporous Materials Genome Center, which is a Materials Genome Initiative Center based at the University of Minnesota in the Department of Chemistry.