Fig. 5: DFT calculations of WGS reaction.
From: The active sites of Cu–ZnO catalysts for water gas shift and CO hydrogenation reactions
Optimized surface structures of a1 ZnO/Cu(111), a2 ZnO/Cu(100), b1 0.75 ML-OHZnO-ZnO/Cu(111) and b2 0.75 ML OHZnO-ZnO/Cu(100). The reddish-orange, purple, red, and white spheres represent Cu, Zn, O, and H atoms, respectively. c Calculated activation energy of H2O dissociation and OHZnO-to-HCu H transfer reaction at ZnO-Cu interface as a function of the OH coverage on interfacial ZnO of ZnO/Cu(111) and ZnO/Cu(100) surfaces. The OH coverage is defined as the ratio of OH number against total O number at the ZnO-Cu interface. d Calculated energy profiles of WGS reaction catalyzed by 0.75 ML OHZnO-ZnO/Cu(111) and 0.75 ML OHZnO-ZnO/Cu(100) surfaces.
