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Reduced State of Iridium PCP Pincer Complexes in Electrochemical CO2 Hydrogenation

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journal contribution
posted on 10.05.2016, 00:00 by Irina Osadchuk, Toomas Tamm, Mårten S. G. Ahlquist
We present a computational study on the mechanism for electrochemical reduction of CO2 using a PCP pincer iridium­(III) dihydride complex. Our results point toward a mechanism that involves an in situ-generated iridium­(I) hydride as the active species for the CO2 to formate reduction. The iridium­(III) path can operate in parallel but is associated with higher activation free energies in the reaction between the metal hydride and CO2, compared to the reaction at the in situ-generated iridium­(I) species.