2026-04-17T06:49:10Zhttps://recercat.cat/oai/requestoai:recercat.cat:2072/3685972024-12-20T22:50:05Zcom_2072_300912com_2072_4427col_2072_301309
RECERCAT
author
Jover, Jesús
author
Brozek, Carl K.
author
Dincǎ, Mircea
author
López, Núria
2020-01-21T15:59:01Z2024-04-23T10:20:13Z
2020-10-21T02:45:12Z2024-04-23T10:20:13Z
2019-10-22
http://hdl.handle.net/2072/368597
https://doi.org/10.1021/acs.chemmater.9b02910
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.
eng
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Computational Exploration of NO Single-Site Disproportionation on Fe-MOF‑5
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https://recercat.cat/bitstream/2072/368597/5/acs.chemmater.9b02910.pdf
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acs.chemmater.9b02910.pdf.txt