Microscopic Calculations to Predict the Temperature Dependence of the Electron Transfer Rate in the Outer Sphere Reaction Fe/sup 3+/ Yields Fe/sup 2+/ at a Gold Electrode

摘要

The study of electron transfer processes has always been known to be central to the understanding of electrochemical processes. This work develops a model to calculate the temperature dependence of a well known electron transfer reaction from first principles. The reaction is the ferrous-ferric electron transfer reaction in HClO sub 4 at a gold electrode. In this reaction, the iron is aquo-coordinated, which simplifies the modeling problem. (ERA citation 12:044610)