Adsorption and Catalytic Reduction of Nitrogen Oxides (NO, N₂O) on Disulfide Cluster Complexes of Cobalt and Iron-A Density Functional Study.

ABSTRACT: The reactivity of nitrogen oxide, NO, as a ligand in complexes with [Fe2-S2] and [Co2-S2] non-planar rhombic cores is examined by density functional theory (DFT). The cobalt-containing nitrosyl complexes are less stable than the iron complexes because the Co-S bonds in the [Co2-S2] core are weakened upon NO coordination. Various positions of NO were examined, including its binding to sulfur centers. The release of NO molecules can be monitored photochemically. The ability of NO to form a (NO)₂ dimer provides a favorable route of electrochemical reduction, as protonation significantly stabilizes the dimeric species over the monomers. The quasilinear dimer ONNO, with trans-orientation of oxygen atoms, gains higher stability under protonation and reduction via proton-electron trans

SUBMITTER: Uzunova EL 

PROVIDER: S-EPMC11477673 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature