Trifunctional Cobalt Single-Atom Catalyst with Axial Chloride Coordination to Achieve Efficient Methylamine Electrosynthesis: A Constant-Potential DFT Study

Key Points

• Investigate the efficiency of a cobalt single-atom catalyst for methylamine electrosynthesis.
• Constant-potential density functional theory (DFT) study
• Focus on electrochemical reaction pathways
• Assessment of axial chloride coordination effects
• Efficient methylamine production demonstrated
• Nitrate and carbon dioxide effectively utilized for synthesis
• C-N bond formation rates improved