Fig. 5 | Nature Communications

Fig. 5

From: Origin of synergistic effects in bicomponent cobalt oxide-platinum catalysts for selective hydrogenation reaction

Fig. 5

DFT calculation and proposed reaction mechanisms. a The effect mechanism of CoOx on the hydrogen spillover over TiO2-supported Pt catalysts. b The optimized structure for adsorption of CALD molecule using C=O (top) or C=C (bottom) double bond on the Ov of TiO2. Atom coloring: Ti, gray; O, red; H, white; C, black. c The possible enhancement mechanism for selective CALD hydrogenation reaction. (1), (2) and (3) represent TiO2/Pt, CoOxPt/TiO2 and CoOx/TiO2/Pt catalysts, respectively. For TiO2/Pt, the number of Ov is limited, leading to its low selectivity. For CoOxPt/TiO2 and CoOx/TiO2/Pt, the addition of CoOx promotes the formation of Ov sites through hydrogen spillover and thus improves the selectivity, regardless of whether CoOx and Pt are separated by a TiO2 layer or not

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