Machine learning-driven shortening the screening process towards high-performance nitrogen reduction reaction electrocatalysts with four-step screening strategy

The urgent need to prepare clean energy by environmentally friendly and efficient methods, which has led to widespread attention on electrocatalytic nitrogen reduction reaction (NRR) for ammonia production. At present, single atom catalytic nitrogen reduction has become the earliest promising method for industrial production due to its high atomic utilization rate, high selectivity, high controllability, and high stability. However, how to quickly screen catalysts with high catalytic efficiency and selectivity in single-atom catalysts (SACs) remains a challenge. Herein, the 29 SACs are constructed from C