Dual-Metal Active Sites Mediated by p-Block Elements: Knowledge-Driven Design of Oxygen Reduction Reaction Catalysts.

ABSTRACT: In this study, the oxygen reduction reaction (ORR) process of dual-metal active site catalysts (FeMN₆-Gra, M = Mn, Ni, Co, or Cu) mediated by p-block elements was investigated using density functional theory calculations. The obtained results demonstrate that, in most cases, the B-doped FeMN₆-Gra (M = Mn, Ni, Co, or Cu) catalysts exhibit higher catalytic performance than their undoped counterparts. Among the investigated catalysts, FeNiN₆-Gra doping by B modulates the adsorption strength of the metal center on the oxygen-containing intermediates, showing the largest increase in the onset potential (from 0.66 to 0.94 V). Importantly, we found a new law that B-doping affects the total charge of the metal adsorption site and the four surrounding N atoms and th

SUBMITTER: Shan P 

PROVIDER: S-EPMC9202263 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature