Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic Orientation - Gudmundsson, Matthías; Ellingsson, Viktor; Skúlason, Egill; Abghoui, Younes (Topics in catalysis, 2022)
Keywords: Activation energy; Ammonia; Catalysis; Catalysts; Catalytic activity; Characterization and Evaluation of Materials; Chemical reduction; Chemistry; Chemistry and Materials Science; Crystallography; Density functional theory; Haber Bosch process; Industrial Chemistry/Chemical Engineering; Metal nitrides; Nitrogen; Orientation; Original Paper; Pharmacy; Physical Chemistry; Transition metals; Mars-van Krevelen mechanism; Crystallographic orientation; Electrochemical catalyst; Nitrogen reduction reaction; Density functional theory calculations; Transition metal nitrides