Effect of the components' interface on the synthesis of methanol over Cu/ZnO from CO2/H2: a microkinetic analysis based on DFT + U calculations.

The elucidation of chemical reactions occurring on composite systems (e.g., copper (Cu)/zincite (ZnO)) from first principles is a challenging task because of their very large sizes and complicated equilibrium geometries.

Influence of aggregation, defects, and contaminant oxygen on water dissociation at Cu(110) surface: a theoretical study.

The DFT-PW91 slab model approach is employed to investigate the influence of aggregation, surface defects, and contaminant oxygen on water dissociation on Cu(110) at low temperatures. The dissociation barriers of water in various aggregate states are calculated in the range of 60-75 kJ/mol on the clean surfaces, in nice agreement with the experimentally determined values. It is revealed that the aggregation of water shows no propensity to reduce the activation barrier for the O-H bond breaking on Cu(110), at variance with the water chemistry on Ru(0001).