Insights into the Electrochemical Oxygen Reduction Reaction through Density Functional Theory

摘要

Rational design of metal catalysts for fuel cell electrodes has eluded researchers due to the limited understanding of the mechanisms of the surface reactions. While surface reactions taking place at gasmetal interfaces can be studied using an array of techniques, electrochemical reactions are more difficult to probe due to the complex nature of the interface of the metal electrode and the electrolyte solution. This interface is known as the electric double layer (EDL) owing to the charge accumulated on the metal surface resulting from adsorption and counter charge in the solution at the interface. While several factors influence the molecular level picture of the EDL, the interface always consists of large electric fields and solvating water molecules. Any attempt to understand the mechanisms of electrochemical reactions must consider how those factors affect the surface chemistry.