Electrochemical reduction and protonation of a biomimetic diiron azadithiolate hexacarbonyl complex: Mechanistic insights

Bioelectrochemistry（2023）

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摘要

•PCET to two FeFe-H2ase models bearing adt or pdt ligands was investigated in MeCN.•CV shows superior HER catalysis for the complex bearing an adt ligand.•DFT calculations suggests that only one Fe center is then involved in HER catalysis.

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关键词

Hydrogenase model, Catalytic mechanism, Voltammetry simulation, DFT calculation, Azadithiolate, protonated forms involved reactive sites for protonation 2 and on the nitrogen atom reduced intermediates 1(H) again in between the two-iron bridging hydride intermediate, culations described above the two-electron intermediate centers and the bridging protonation at this position, two-electron intermediate located on the iron center nitrogen atom, The other noticeable gain or loss of be directly involved in the support to the assumption involves a terminal rather explaining its enhanced catalytic

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