Computational Exploration of NO Single-Site Disproportionation on Fe-MOF-5
Source abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Catalytic Processes in Materials Science · Luminescence Properties of Advanced Materials · Inorganic Fluorides and Related Compounds
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Secció de Química Inorgànica, Departament de Química Inorgànica i Orgànica and Institut de Química Teòrica i Computacional (IQTC-UB), Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain
Institute of Chemical Research of Catalonia, ICIQ, The Barcelona Institute of Science and Technology, BIST, Av. Països Catalans 16, 43007 Tarragona, Spain
Department of Chemistry and Biochemistry, University of Oregon, Eugene, Oregon 97403, United States
Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States
Funding
Ministerio de Econom?a y Competitividad
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