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O: Fachverband Oberflächenphysik

O 61: Focus Session: Nanoscale Insights into Interfacial Electrochemistry I

O 61.1: Invited Talk

Wednesday, March 14, 2018, 10:30–11:00, HE 101

Bias-dependent local structure of water molecules at a metallic interface — •Maria Victoria Fernandez-Serra — Physics and Astronomy department, Stony Brook University, Stony Brook NY 11794, USA

Understanding the local structure of water at the interfaces of metallic electrodes is a key issue in aqueous-based electrochemistry. Nevertheless a realistic simulation of such a setup is challenging, particularly when the electrodes are maintained at different potentials. To correctly compute the effect of an external bias potential applied to truly semi-infinite surfaces, we have combined Density Functional Theory (DFT) and Non-Equilibrium Green's Function (NEGF) methods. This framework allows for the out-of-equilibrium calculation of forces and dynamics, and directly correlates to the chemical potential of the electrodes, which is introduced experimentally. I will review how the structure and work function of solvated Pd and Au electrodes depends on the nature of the water/metal interactions and relate this to the nature of the electrode and its surface charge.