Why is a proton transformed into a hydride by [NiFe] hydrogenases? An intrinsic reactivity analysis based on conceptual DFT

Siyao Qiu, Luis Miguel Azofra, Douglas R. MacFarlane, Chenghua Sun
2016 Physical Chemistry, Chemical Physics - PCCP  
The hydrogen evolution reaction (HER) catalysed by [NiFe] hydrogenases entails a series of chemical events involving great mechanistic interest.
doi:10.1039/c6cp00948d pmid:27210596 fatcat:mz6jc4br3zc3nchmlo2vll66lq