Spin-Crossover-Mediated Potential-Dependent Selective NO Reduction Reaction on Iron-Polyphthalocyanine: A DFT Study

Key Points

• The research aims to explore how spin-crossover affects the selective reduction of nitric oxide using iron-polyphthalocyanine.
• Utilized density functional theory (DFT) for computational analysis
• Examined the electrochemical properties of iron-polyphthalocyanine
• Assessed reaction mechanisms for nitric oxide reduction
• Demonstrated effective selective reduction of nitric oxide
• Highlighted the role of spin-crossover in enhancing reaction efficiency
• Found potential applications for nitrogen oxide pollution mitigation and ammonia synthesis