Fig. 6: DFT studies on the mechanism of POCM. | Nature Communications

Fig. 6: DFT studies on the mechanism of POCM.

From: Integrating photochemical and photothermal effects for selective oxidative coupling of methane into C2+ hydrocarbons with multiple active sites

Fig. 6: DFT studies on the mechanism of POCM.

a, b Energy profiles for O2 activation (a) and CH4 activation and CH3 desorption (b) Au10/ZnO(101) and Au10/Ce4O8/ZnO(101) at 25 °C and 150 °C. The optimized structures of the transition state (TS) of CH4 activation and CH3 desorption on Au10/Ce4O8/ZnO(101) are shown inset in (b). * represents the catalytic site. (g) label represents gas phase. Gray, Zn; yellow, Ce; orange, Au; O in ZnO, red; H, white; brown, C. c Comparisons of the reaction barrier of O2 activation, CH4 activation, and CH3 desorption on Au10/ZnO(101) and Au10/Ce4O8/ZnO(101) at 25 °C and 150 °C. d The projected crystal orbital Hamilton population (pCOHP) plots of the H3C–Au bond on Au10/ZnO(101) and Au10/Ce4O8/ZnO(101). e Schematic illustration of the reaction mechanism of POCM on Au/CeO2/ZnO The projected crystal orbital Hamilton population (pCOHP) plots of H3C–Au bond on Au10/ZnO(101) and Au10/Ce4O8/ZnO(101).

Back to article page