Recent Progress on Computation‐Guided Catalyst Design for Highly Efficient Nitrogen Reduction Reaction

Electrochemical nitrogen reduction reaction (NRR) for ammonia synthesis has attracted great interest in recent years, which presents a carbon‐free alternative to the energy‐intensive Haber–Bosch process. Besides, NRR also provides a promising coverage route of renewable energy since NH3 is considered the second generation of hydrogen energy while possessing established technologies of liquefaction, storage, and transport. However, there are long‐term challenges in catalyst design for NRR due to its low intrinsic activity and unsatisfied selectivity. Fortunately, by conducting extensive explorations in this field, much progress is achieved in boosting the NRR performance. Herein, from a view of the atomic/electronic level, three promotion effects are summarized for NRR (i.e., electron effect, geometry effect, and ligand effect), which tackle the challenges of activity and selectivity. Representative studies with taking fully advantages of the promotion effects are reviewed, which realized remarkable NRR performance. Finally, the future research directions and prospects are discussed. It is highly expected that this review will enable the advancement of NRR catalysts and promote the further development of electrochemical NRR. This review summarizes recent progress in computation‐guided catalyst design to tackle the challenges of the activity and selectivity for nitrogen reduction reaction (NRR). From a view of the atomic/electronic level, three promotion effects (i.e. electron effect, geometry effect, and ligand effect) are proposed to boost the NRR performance. Representative catalysts with taking fully advantages of the promotion effects are reviewed.