Computational exploration of NO single-site disproportionation on Fe-MOF-5
Name
paper101.pdf
Description
Accepted version
Size
2.46 MB
Format
Adobe PDF
Checksum (MD5)
900bc44aa1c523ab2b8288746833839f
Author(s)
Jover, Jesus
Brozek, Carl K.
Dinca, Mircea
Lopez, Nuria
Date Issued
October 2019
Journal
Chemistry of Materials
Publisher
American Chemical Society (ACS)
Citation
Jover, Jesús, et al. "Computational exploration of NO single-site disproportionation on Fe-MOF-5." Chemistry of Materials 31, 21 (Oct. 2019): 8875-85 doi 10.1021/acs.chemmater.9b02910 ©2019 Author(s)
Version
Author's final manuscript
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1021/acs.chemmater.9b02910
