Nitrate Reduction Reaction
Featured Publications:
Figure shows density functional theory calculations. A) The reaction pathway studied for the nitrate reduction reaction to ammonia B) Calculated minimum energy pathway on three 2D metal organic frameworks at U = 鈭�0.2 V vs. RHE. C) Valence charge density difference diagrams.
Key Highlights
- Atomic-scale reaction mechanisms for NO3 reduction.
- Reaction pathway and free-energy analysis using DFT.
- Electronic structure and bonding governing activity and selectivity.
- Descriptor-based catalyst discovery through high-throughput screening.
- Sustainable ammonia production under ambient conditions.
- Computational guidance for experimental catalyst development.
Description
Turning Nitrate Pollution into Valuable Chemicals
The electrochemical nitrate reduction reaction (NO3RR) offers a sustainable strategy to simultaneously remove nitrate contaminants from water and produce value-added chemicals under ambient conditions. By using renewable electricity, nitrate can be selectively converted into products such as ammonia, hydroxylamine, nitrite, and urea, providing an energy-efficient alternative to conventional chemical manufacturing while addressing critical environmental challenges.
At the Siahrostami Research Group, we combine DFT, mechanistic modeling, high-throughput catalyst screening, and electronic structure analysis to uncover the atomic-scale mechanisms governing nitrate reduction. Our research identifies the active sites, reaction intermediates, and elementary steps that control catalytic activity and product selectivity. We further investigate the influence of catalyst composition, solvent, electrolyte, applied potential, pH, and surface coverage to establish predictive design principles for highly selective electrocatalysts.
Through close integration of computational modeling with experimental collaborations, our work accelerates the discovery of earth-abundant catalysts for sustainable nitrogen conversion, wastewater remediation, and green chemical synthesis.