Understanding the Structure of the Electrolyte-metal Interface and its Effects on Electrochemical Reactions

A more thorough understanding of electrolyte structure and interactions near electrode interfaces would be useful in the design of electrochemical systems. In this work, we study the effects of surface features, adsorbates and ions on the structure of water at an electrode surface and what effects these structural changes have on the free energies of adsorbed reaction intermediates. We develop an understanding of adsorbate-electrolyte interactions. The use of density functional theory coupled with global optimization and configuration sampling algorithms allows for a systematic and thorough computational study of the electrolyte structure and its effects on elementary reaction energetics.