First Principles Computational Study of Active and Stable Electrocatalysts for Oxygen Reduxtion and Evolution Reactions

Abstract

Using first principle density functional theory calculations we show how to search highly active nonprecious catalysts for oxygen reduction reactions in acidic and alkaline media. It is clearly propose that both the activity and stability can be enhanced with novel computational design principles based on ab-inito methods. We also propose that a perovskite oxide with mixed oxidation states in transition metals is a good candidate for oxygen evolution reaction, which is key reaction in water splitting process storing energy in the fuels.