Abstract
To develop the inexpensive non-noble highly-active and selective catalyst of the alkaline fuel cell (AFC), we investigated ethylene glycol oxidation on transition metal surfaces such as Fe(001), Co(0001), and Ni(111) based on first principles calculation. To clarity which surface has high activity for ethylene glycol oxidation, we calculate the activation energies for O-H and C-H bond dissociations on all surfaces. Then, we find the lowest activation energies for O-H and C-H bond dissociations on Fe(001). We also calculate the activation energies for C-C bond dissociations on Fe(001) and Ni(111) to reveal the selectivity of the catalyst. The comparison among the activation energies for O-H, C-H, and C-C bond dissociations shows the higher selectivity for the ethylene glycol oxidation on Fe(001) than that on Ni(111). Thus, Fe(001) is expected for the highly-active and selective catalytic material of the AFC.
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