Modeling electrochemical reactions at the solid-liquid interface using density functional calculations

Charged interfaces are physical phenomena found in various natural systems and artificial devices within the fields of biology, chemistry and physics. In electrochemistry, this is known as the electrochemical double layer, introduced by Helmholtz over 150 years ago. At this interface, between a solid surface and the electrolyte, chemical reactions can take place in a strong electric field. In this presentation, a new computational method is introduced for creating charged interfaces and to study charge transfer reactions on the basis of periodic DFT calculations. The electrochemical double layer is taken as an example, in particular the hydrogen electrode. With this method the mechanism of forming hydrogen gas is studied. The method is quite general and could be applied to a wide variety of atomic scale transitions at charged interfaces.