In silico design of copper-based alloys for ammonia synthesis from nitric oxide reduction accelerated by machine learning

The NORR performances of copper alloys are investigated. Cu@Cu 3 Ni and Cu 2 Ni 2 @Cu 3 Ni are found to have low limiting potentials and kinetic barriers, and excellent NH 3 selectivity, and Ni is demonstrated as the optimal non-noble-metal alloy element.