Clotilde Cucinotta1
Imperial College London1
In this talk I will introduce some issues connected with the simulation of electrified<br/>interfaces at the nanoscale focusing on simulating the effect of an applied potential to an electrochemical (EC) cell, using realistic models for the charged electrode electrolyte interface. I will present some recent progress in the simulation of the double layer of the fundamental Pt-water interface and its response to changes of potential applied to the cell [1]; this is obtained applying a general ab initio electrode-charging approach we developed. If time allows, I will illustrate how combining knowledge from molecular electronics and DFT based methodologies to simulate atomic dynamics could lead to a more sophisticated description of EC phenomena.