Electrochemical Interfaces for Energy Storage and Conversion Studied from First Principles

by Mrs Clotilde Cucinotta (Trinity College, Dublin,)

Thursday 23 Oct 2014, 15:00 → 16:00 Europe/Rome

Sala Touschek (Dipartimento di Fisica - Ed. G.Marconi)

Electrochemistry represents the general framework for a wide variety of processes and phenomena, playing a crucial role in biology, materials science and technology. The detailed theoretical understanding of the basic phenomena occurring at electrified interfaces, due to the subtle interplay of electronic, ionic and thermal effects, points to ab initio simulation as the only approach suitable to achieve significant progress. My research follows this approach to fill the gap between experiments and computational models of EC systems and processes.In this talk I will present some recent progress in the simulation of the double layer of a prototypical Pt-water interface and its response to changes of potential applied to the cell. I will illustrate how combining the non-equilibrium Green functions formalism and DFT power and accuracy can lead to a more sophisticated description of EC phenomena and a deeper understanding of how currents and EC polarization affect atomic dynamics.