Mechanistic study of the electrochemical oxygen reduction reaction on Pt(111) using density functional theory.


Density functional theory (DFT) was used to study the electrolyte solution effects on the oxygen reduction reaction (ORR) on Pt(111). To model the acid electrolyte, an H(5)O(2)(+) cluster was used. The vibrational proton oscillation modes for adsorbed H(5)O(2)(+) computed at 1711 and 1010 cm(-1), in addition to OH stretching and H(2)O scissoring modes… (More)


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