Theoretical Screening of P-block Single Atoms Anchored on g-C3N4 for NO Reduction to NH3

Key Points

• The research aims to evaluate the catalytic behaviour of p-block single atoms in facilitating the NO reduction reaction (NORR) to produce ammonia (NH3).
• Theoretical screening of eleven p-block single atoms anchored on g-C3N4.
• Assessment of catalytic efficiency in the NO reduction process.
• Evaluation of different p-block elements for optimal performance.
• Identified specific p-block single atoms with high catalytic activity.
• Demonstrated effective reduction of NO to NH3.
• Highlighted the potential for sustainable ammonia production through this method.