Mechanistic Understanding of Alloy Effect and Water Promotion for Pd-Cu Bimetallic Catalysts in CO2 Hydrogenation to Methanol

Density functional theory (DFT) calculations on Pd-Cu bimetallic catalysts reveal that the stepped PdCu(111) surface with coordinatively unsaturated Pd atoms exposed on the top is superior for CO2 and H2 activation and for CO2 hydrogenation to methanol in comparison to the flat Cu-rich PdCu3(111) su... View More