Work

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

Year: 2025

Type: article

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 adsorption strength. This work paves the way for developing highly active graphene-based dual-atom catalysts for ORR through edge and doping engineering.

Source: Scientific Reports

DOI: 10.1038/s41598-025-93115-0

Authors: Lei Li, Xiaoxia Wu, Ruotong Zhang, Narsu Bai, Min Zhang, Yuhua Wen

Institutions: Inner Mongolia Normal University, Xiamen University

Language: English

Topic: Electrocatalysts for Energy Conversion

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $2,690