Biomimetic [MFe₃S₄]³⁺ Cubanes (M = V/Mo) as Catalysts for a Fischer-Tropsch-like Hydrocarbon Synthesis─A Computational Study.

ABSTRACT: Nitrogenase is the enzyme primarily responsible for reducing atmospheric nitrogen to ammonia. There are three general forms of nitrogenase based on the metal ion present in the cofactor binding site, namely, molybdenum-dependent nitrogenases with the iron-molybdenum cofactor (FeMoco), the vanadium-dependent nitrogenases with FeVco, and the iron-only nitrogenases. It has been shown that the vanadium-dependent nitrogenases tend to have a lesser efficacy in reducing dinitrogen but a higher efficacy in binding and reducing carbon monoxide. In biomimetic chemistry, [MFe₃S₄] (M = Mo/V) cubanes have been synthesized, studied, and shown to be promising mimics of some of the geometric and electronic properties of the nitrogenase cofactors. In this work, a density functional th

SUBMITTER: Barchenko M 

PROVIDER: S-EPMC11734119 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature