Co Single Atoms Anchored in N and P Co‐doped Porous Carbon Fibers for Efficient Water Splitting

Abstract

Abstract Single atom catalysts (SACs) show potential application for highly efficient water splitting. Herein, we designed Co single atoms (SAs) dispersed on N and P co‐doped porous carbon nanofibers as electrocatalysts for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The configuration of Co SAs is proved to coordinate with 4 N/O atoms. The long‐range interactions between doped P atoms and Co−N 4 (O) sites could modulate the electronic structures of M−N 4 (O) sites, which greatly reduce the adsorption energies of HER and OER intermediates at metal sites. Density Functional Theory calculations reveal that Co SA /CNFs exhibits optimized HER and OER kinetics when P coordinates with two N atoms. The atomically dispersed Co electrocatalyst exhibits the low overpotentials of 61, 89 and 390 mV for acidic HER, alkaline HER and OER at 10 mA cm −2 current density, along with the Tafel slope of 54, 143 and 74 mV dec −1 , respectively. This work demonstrates the prospect of utilizing di‐heteroatom‐doping transition metal SACs, and provides a novel and general strategy for the preparation of SACs.