The oxygen reduction reaction on [NiFe] hydrogenases

Siyao Qiu, Seth Olsen, Douglas R. Macfarlane, Chenghua Sun

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Oxygen tolerance capacity is critical for hydrogen oxidation/evolution catalysts. In nature, [NiFe] hydrogenases show excellent O2-tolerance and can rapidly reactivate the active site. This work aims to understand the reduction of O2 on the active site of [NiFe] hydrogenases. From the density functional theory (DFT) calculations, the free energy diagram for the oxygen reduction reaction (ORR) has been derived and the rate-determining step is found to be the Ni-B to Ni-SIb′ step. Our calculation explains the slow reactivation for the Ni-A state compared to the Ni-B state, which is due to the particularly stable structure of the Ni-A state.

Original languageEnglish
Pages (from-to)23528-23534
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number36
Publication statusPublished - 24 Aug 2018

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