Dihydrogen has the potential to act as a “clean''alternative to fossil fuels. 1 The oxidation of
dihydrogen, either electrochemically or via combustion, leads only to the production of …

This article sets out to review the chemistry relating to the synthesis of structural and
functional analogues of the three classes of hydrogenases. This chemistry has grown …

Hydrogenase enzymes efficiently process H2 and protons at organometallic FeFe, NiFe, or
Fe active sites. Synthetic modeling of the many H2ase states has provided insight into …

Density functional theory (DFT) has been recently used to explore the chemistry of models of
the active site of [NiFe] and [Fe] hydrogenases, which are enzymes that catalyse the …

The reaction takes place at a specialized metal center that dramatically increases the acidity
of H2 and leads to a heterolytic splitting of the molecule which is strongly accelerated by the …

This report compares biomimetic hydrogen evolution reaction catalysts with and without the
amine cofactor (adtNH): Fe2 (adtNH)(CO) 2 (dppv) 2 (1 NH) and Fe2 (pdt)(CO) 2 (dppv) 2 …

When di (thiomethyl) amine (DTMA) is used as the bridging ligand in a diiron model for the
active site of the Fe-only hydrogenase, density functional calculations show that the …

We have investigated using theoretical methods some of the redox states of the active site of
Desulfovibrio gigas NiFe hydrogenase, which is a metalloprotein that catalyzes the …

Optimized structures for the redox species of the diiron active site in [Fe]-hydrogenase as
observed by FTIR and for species in the catalytic cycle for the reversible H2 oxidation have …

[FeFe]-hydrogenases are metalloenzymes that reversibly reduce protons to molecular
hydrogen at exceptionally high rates. We have characterized the catalytically competent …