Theoretical Study on Selective Adsorption, Synergistic Effects, and Conversion of NO2 and SO2 on Cug/PCN Contribute to the 'Innovations in Catalysis with Earth Abundant Metals' collection in Catalysis Science & Technology

Key Points

• This research aims to explore how NO2 and SO2 interact with Cug/PCN catalysts during conversion processes.
• Utilized density functional theory calculations to analyze adsorption mechanisms.
• Evaluated conversion efficiency of flue gas components on Cug/PCN.
• Assessed synergistic effects of geminal-copper pairs on catalytic performance.
• Identified key mechanisms for selective adsorption of NO2 and SO2.
• Demonstrated enhanced conversion rates due to synergistic effects of copper pairs.
• Findings suggest improved efficiency of Cug/PCN for reducing flue gas emissions.