The oxygen evolution reaction on cobalt atom embedded nitrogen doped graphene electrocatalysts: a density functional...

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• The oxygen evolution reaction (OER) is critical for renewable energy technologies.
• Developing efficient electrocatalysts is key to improving energy conversion and storage.

Purpose of the Study:

• To investigate the OER electrocatalytic activity of N-doped graphenes with varying numbers and configurations of embedded cobalt atoms.
• To understand the relationship between cobalt atom arrangement and OER performance.

Main Methods:

• Density functional theory (DFT) calculations were employed to design and analyze eight N-doped graphene structures with embedded cobalt atoms (Coxy-NG).
• Systematic study of OER electrocatalytic activities.
• Analysis of electronic structure and electron density.

Main Results:

• Co31-NG exhibited the highest activity with a low overpotential of 0.31 V, surpassing single-atom catalysts and IrO₂.
• The number and configuration of cobalt atoms significantly influence OER performance.
• Orbital hybridization between cobalt and nitrogen, and charge distribution were identified as key factors for high activity.

Conclusions:

• Embedding multiple transition metal atoms, like cobalt, onto single-atom catalysts can effectively reduce overpotential.
• This study provides a design strategy for advanced electrocatalysts for the oxygen evolution reaction.
• Optimized cobalt-nitrogen interactions in N-doped graphene enhance OER efficiency.