Mechanistic insights into electrochemical nitrate reduction over d- and p-block Cu-based single-atom alloy catalysts: A DFT study

Key Points

• This study aims to explore the mechanisms behind nitrate reduction using Cu-based single-atom alloy catalysts. Understanding these mechanisms is essential for enhancing catalyst efficiency.
• Conducted a density functional theory (DFT) analysis of Cu-based single-atom alloy catalysts.
• Investigated the electrochemical nitrate reduction reaction (NO3RR) processes associated with these catalysts.
• Identified key mechanistic pathways for NO3RR using Cu-based alloys.
• Demonstrated that certain configurations enhance catalytic activity, potentially improving wastewater treatment.
• Provided insights that could lead to more efficient ammonia synthesis.