Engineering the coordination environment of Ni and Pd dual active sites for promoting the oxygen reduction reaction.

ABSTRACT: Precisely regulating active sites is vital for promoting the oxygen reduction reaction (ORR) activity. Here we reported highly active Ni-Pd co-doped N-coordinated graphene towards ORR achieved by edge termination and O doping. Our first-principles calculations demonstrated that edge termination effectively boost the ORR activity, and armchair-edge termination was energetically more favorable than zigzag-edge termination. Notably, after O doping Ni-Pd active center, armchair edge-terminated Ni-Pd active site exhibited better ORR activity, and the lowest overpotential was only 0.31 V. This improvement in activity was attributed to the shift of the d-band center of Ni atom toward the Fermi-level and the shift of the d-band center of Pd atom away from the Fermi-level, thus regulating the *OH a

SUBMITTER: Li L 

PROVIDER: S-EPMC11909170 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature