Fig. 5: Reaction pathway and corresponding optimized structures for the water gas shift reaction over dual interfaces. | Nature Communications

Fig. 5: Reaction pathway and corresponding optimized structures for the water gas shift reaction over dual interfaces.

From: Boosting reactivity of water-gas shift reaction by synergistic function over CeO2-x/CoO1-x/Co dual interfacial structures

Fig. 5

a Energy profile for the CO oxidation with lattice O, H2O dissociation and H2 formation steps on the CeO2-x/CoO(100) and Co10/CoO(100) interfaces, respectively. The x-axis shows the reaction intermediates and transition states (TS); the y-axis demonstrates the relative energy. b Structures of the CO molecules react with interfacial O from CeO2-x. c Structures of the *H2 derived through an H-H direct combination way on the CeO2-x/CoO interface. d Illustrations of H diffusion on CoO(100) surface. e Illustrations of H2 formation at the Co10/CoO(100) interface. Co, Ce, O, and H atoms are shown in purple, yellow, red and white, respectively.

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