Synergistic Ni–P Co-doping in Pyrite FeS2 for Efficient Electrocatalytic Nitrate Reduction via a Dissociative Mechanism: A Theoretical Insight

Key Points

• This research aims to enhance the efficiency of electrocatalytic nitrate reduction using Ni–P co-doping in pyrite FeS2.
• Theoretical modeling of co-doping effects in pyrite.
• Analysis of the dissociative mechanism for nitrate reduction.
• Comparative assessment of catalytic efficiency.
• Ni–P co-doping significantly increases electrophilicity, enhancing bond cleavage.
• The proposed dissociative mechanism shows improved efficiency over traditional pathways.
• Potential for sustainable wastewater remediation is highlighted through increased reaction rates.