First principles screening of transition metal single-atom catalysts for nitrogen reduction reaction

The discovery of metals as catalytic centers for nitrogen reduction reactions has stimulated great enthusiasm single-atom catalysts. However, the poor activity and low selectivity available SACs are far away from industrial requirement. Through high throughout first principles calculations, doping engineering can effectively regulate NRR performance b-Sb monolayer. Especially, origin activated N2 is revealed perspective electronic structure active center. Among 24 transition metal dopants, Re@Sb Tc@Sb showed best with a limiting potential. also could significantly inhibit HER achieve theoretical Faradaic efficiency 100%. Our findings not only accelerate catalysts ammonia synthesis but contribute to further elucidate structure-performance correlations.