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• W4310588794 abstract "Molybdenum dinitrogen complexes have played a major role as catalytic model systems of nitrogenase. In comparison, analogous tungsten complexes have in most cases found to be catalytically inactive. Herein, a tungsten complex was shown to be supported by a pentadentate tetrapodal (pentaPod) phosphine ligand, under conditions of N2 fixation, primarily catalyzes the hydrogen evolution reaction (HER), in contrast to its Mo analogue, which catalytically mediates the nitrogen-reduction reaction (N2 RR). DFT calculations were employed to evaluate possible mechanisms and identify the most likely pathways of N2 RR and HER activities exhibited by Mo- and W-pentaPod complexes. Two mechanisms for N2 RR by PCET are considered, starting from neutral (M(0) cycle) and cationic (M(I) cycle) dinitrogen complexes (M=Mo, W). The latter was found to be energetically more favorable. For HER three scenarios are treated; that is, through bimolecular reactions of early M-Nx Hy intermediates, pure hydride intermediates or mixed M(H)(Nx Hy ) species." @default.
• W4310588794 created "2022-12-12" @default.
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• W4310588794 date "2023-01-27" @default.
• W4310588794 modified "2023-09-30" @default.
• W4310588794 title "N₂ Reduction versus H₂ Evolution in a Molybdenum‐ or Tungsten‐Based Small‐Molecule Model System of Nitrogenase" @default.
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• W4310588794 doi "https://doi.org/10.1002/chem.202202629" @default.
• W4310588794 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36458957" @default.
• W4310588794 hasPublicationYear "2023" @default.
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