The oxygen reduction reaction on [NiFe] hydrogenases. Issue 36 (5th September 2018)

• Record Type: Journal Article
• Authors: Qiu, Siyao; Olsen, Seth; MacFarlane, Douglas R.; Sun, Chenghua
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 36(2018)
• Page Start: 23528
• Page End: 23534
• Publication Date: 2018-09-05
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp04160a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Oxygen tolerance capacity is critical for hydrogen oxidation/evolution catalysts. Abstract : 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 theNi-B toNi-SIb ′ step. Our calculation explains the slow reactivation for theNi-A state compared to theNi-B state, which is due to the particularly stable structure of theNi-A state.