NO single-site disproportionation on Fe-MOF-5 Collection home page

Nitric oxide disproportionation at the site-isolated Fe centers of the metal organic framework material known as Fe-MOF-5 has been explored with density functional theory (DFT). The computed reaction sequence supports the mechanism suggested by experiment that involves the formation of the monoanionic hyponitrite radical. The validity of the computed reaction mechanism is bolstered by impressive agreement between computed and experimental vibrational spectroscopic evidence of each reaction step. Similarly the analogous MnII-MOF-5 system indicates that the disproportionation of NO should proceed smoothly with this single-site material. These results, observed also for some homogeneous Mn(II) catalysts, indicate that heterogeneous Mn-based materials could be employed as efficient biological and industrial catalytic systems in NO disproportionation processes.

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-130

This dataset derived results are published in:

Manuscript title: Computational exploration of NO single-site disproportionation on Fe-MOF-5

Journal: Chem. Mater.

DOI: 10.1021/acs.chemmater.9b02910

View as
    • ROOT
RSS Feed RSS Feed RSS Feed

Discover

Program name
Calculation type
Method