Fig. 4: GCQM Calculations of the energy barriers of FAD on Pd at different pHs. | Nature Communications

Fig. 4: GCQM Calculations of the energy barriers of FAD on Pd at different pHs.

From: Disentangling heterogeneous thermocatalytic formic acid dehydrogenation from an electrochemical perspective

Fig. 4

Free-energy profiles for the C-H dissociation in formic acid oxidation and the Volmer step in hydrogen evolution at 0 V (vs RHE): a under pH1 over 0.66 ML H* preadsorbed Pd(111), b pH7 over 0.44 ML H* preadsorbed Pd(111) and c pH13 over clean Pd(111). The structures for intermediates and transition states are shown in the panels. The green, gray, red and white balls represent palladium, carbon, oxygen and hydrogen atoms, respectively. Source data are provided as a Source Data file.

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