Fig. 5: Theoretical interpretation of activation mechanism for CH4 + O3 reaction by acid sites. | Nature Communications

Fig. 5: Theoretical interpretation of activation mechanism for CH4 + O3 reaction by acid sites.

From: Designing main-group catalysts for low-temperature methane combustion by ozone

Fig. 5

a The projected crystal orbital Hamilton population (pCOHP) curve for the O–O bond in the isolated O3 molecule. b Bader charge of O1 atom and c O1–O2 bond length in TS structures against Epyr (shown in supplementary Fig. S8). d TS structure of CH4 + O3 reaction over H2SO4 molecule. Bader charge of O1 atom and bond lengths are shown together. e The schematic description of O–O bond activation scheme.

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