Fig. 4: Reaction mechanism. | Nature Communications

Fig. 4: Reaction mechanism.

From: Boosted charge and proton transfer over ternary Co/Co3O4/CoB for electrochemical nitric oxide reduction to ammonia

Fig. 4

a The calculated NO adsorption energy of nitrogen end on Co (111), CoB (021) and Co3O4 (311). b The calculated NO adsorption energy on Co/Co3O4/CoB and Co/Co3O4. The blue circle marks the NO molecule. Atom color-coding: Purple, cobalt; red, oxygen; pink, boron; nitrogen, orange. c NO adsorption breakthrough curves of Co/Co3O4/CoB, Co/Co3O4 and Co3O4 catalysts at 25 °C. d The COHP analysis of Co-N bond during NO adsorption on Co/Co3O4/CoB and Co/Co3O4. e Gibbs free energy for H2O dissociation on Co/Co3O4/CoB and Co/Co3O4. f EPR spectra recorded over Co/Co3O4/CoB, Co/Co3O4 and Co3O4 upon electrolysis in the absence of NO. g Comparison of Gibbs free energy for *H adsorption on Co and Co3O4 sites of Co/Co3O4/CoB and Co/Co3O4. The COHP analysis of h *NH and i *NH2 on Co/Co3O4/CoB and Co/Co3O4. Source data for Fig. 4 are provided as a Source Data file.

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