Nickel phlorin intermediate formed by proton-coupled electron transfer in hydrogen evolution mechanism.

ABSTRACT: The development of more effective energy conversion processes is critical for global energy sustainability. The design of molecular electrocatalysts for the hydrogen evolution reaction is an important component of these efforts. Proton-coupled electron transfer (PCET) reactions, in which electron transfer is coupled to proton transfer, play an important role in these processes and can be enhanced by incorporating proton relays into the molecular electrocatalysts. Herein nickel porphyrin electrocatalysts with and without an internal proton relay are investigated to elucidate the hydrogen evolution mechanisms and thereby enable the design of more effective catalysts. Density functional theory calculations indicate that electrochemical reduction leads to dearomatization of the porphyrin conju

SUBMITTER: Solis BH 

PROVIDER: S-EPMC4725494 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature