Partial Methane Oxidation to Methanol on Ru‐Porphyrins – on the Role of Non‐Innocent Ligands and Spin Crossover
Beata Kizior,
Aneta Jezierska,
Bartłomiej M. Szyja
Abstract:The partial oxidation reaction of CH4 led to the formation of CH3OH in the presence of Ru‐porphyrin oxo complexes (denoted as POR, POR‐O and POR‐OH where in the case of the last two, oxygen atom and the OH group were attached to the active site, respectively), in which Ru was present on different oxidation states. The simulations were performed based on Density Functional Theory (DFT) with extended geometric and electronic structure analyses of each reaction step. Moreover, the reaction pathways were investiga… Show more
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