<i>In silico</i> design of copper-based alloys for ammonia synthesis from nitric oxide reduction accelerated by machine learning
Jie Feng, Yujin Ji, Youyong Li
Abstract
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.
Topics & Concepts
CopperAlloyMaterials scienceLimitingMetallurgyMetalReduction (mathematics)OxideAmmoniaNitric oxideSelectivityInorganic chemistryChemistryEngineeringCatalysisMathematicsMechanical engineeringGeometryOrganic chemistryBiochemistryAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactionsAdvanced Photocatalysis Techniques