Jian-Fei Liu

DFT and Machine Learning Unravel the Mechanism of BC3-Supported Single Atom Catalysts for Efficient N2 Reduction and Hydrogen Evolution

The electrocatalytic nitrogen reduction reaction (NRR) is a valuable green route for ammonia synthesis, yet it is still constrained by the lack of efficient catalysts and the impact of the competing hydrogen evolution reaction (HER). Density functional theory (DFT) is applied to explore the NRR and HER behaviors of m...