Electronic regulation of first-coordination-shell environments in Mn-based single-atom sites for electrochemical NO reduction: A density functional theory study

Key Points

• The aim is to explore the electronic regulation of manganese-based single-atom sites and their effectiveness in the electrochemical reduction of nitric oxide.
• Utilized density functional theory to model electronic environments.
• Focused on first-coordination-shell interactions in Mn-based catalysts.
• Analyzed outcomes of the electrochemical nitric oxide reduction reaction.
• Identified optimal electronic structures for enhanced NO reduction.
• Showed potential for Mn-based single-atom catalysts to improve efficiency in ammonia production.