Computational Study on the Proton Reduction Potential of Co, Rh, and Ir Molecular Electrocatalysts for the Hydrogen Evolution Reaction.

ABSTRACT: In this study, comprehensive density functional theory calculations were conducted to investigate the molecular mechanism of electrocatalytic proton reduction using group 9 transition metal bpaqH (2-(bis(pyridin-2-ylmethyl)amino)-N-(quinolin-8-yl)acetamide) complexes. The goal was to explore how variations in the structural and electronic properties among the three metal centers might impact the catalytic activity. All three metal complexes were observed to share a similar mechanism, primarily characterized by three key steps: heterolytic cleavage of H₂ (HEP), reduction protonation (RPP), and ligand-centered protonation (LCP). Among these steps, the heterolytic cleavage of H₂ (HEP) displayed the highest activation barrier for cobalt, rhodium, and iridium cataly

SUBMITTER: Panneerselvam M 

PROVIDER: S-EPMC11635521 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature