Fig. 7: DFT study on reaction pathways and active sites. | Nature Communications

Fig. 7: DFT study on reaction pathways and active sites.

From: Low-coordinated Co-Ru dual-atom enables ambient ammoxidation via unlocking competitive adsorption limitations

Fig. 7

a O2 and imine adsorption energies (ΔEads) on Co-N-C and CoRu-N-C at the most rational co-adsorption structures. The planar-average charge difference density plots of imine-adsorbed b Co-N-C and c CoRu-N-C catalysts. d In-situ FTIR spectra of FAL adsorbed on CoRu-N-C in the presence of NH3 and O2. e Proposed reaction mechanism for FAL ammoxidation over CoRu-N-C. f Energy profiles along the reaction pathway of FAL ammoxidation to FAN on Co-N-C (red) and CoRu-N-C (blue) with the intermediate structures on Co-N-C and CoRu-N-C. Color scheme: C: gray; N: blue; H: light gray; O: red; Co: purple; and Ru: orange.

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