A clean and energy efficient method to produce hydrogen gas is needed as an alternative to the main commercial method of hydrogen production by steam reforming of natural gas, which releases large amounts of carbon dioxide and uses large amounts of energy. The butterfly [2Fe-2S] active sites of diiron-hydrogenase enzymes efficiently reduce protons to hydrogen gas, leading to much research into synthetic mimics of the active sites as possible catalysts for hydrogen production. Two thiophenedithiolate bridging active site mimics were synthesized and the electrochemical and catalytic properties of each complex were determined. Both catalysts were measured to have observed rate constants for the electrocatalytic production of molecular hydrogen greater than 1 x 10<sup>6</sup> s<sup>-1</sup>. Using density functional theory computations, a catalytic mechanism was proposed for both catalysts with calculated reduction potentials, pKa’s, and Gibbs free energies that are consistent with the simulations of the electrochemical measurements.

Fast electrocatalytic production of hydrogen by thiophenedithiolate bridged butterfly [2Fe-2S] clusters

254th National Meeting (2017)

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