Dresden 2020 – scientific programme

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O: Fachverband Oberflächenphysik

O 84: Poster Session - Solid-Liquid Interfaces: Reactions and Electrochemisty

O 84.14: Poster

Wednesday, March 18, 2020, 18:15–20:00, P2/EG

Au (111)-water interface under external electric fields: An ab initio molecular dynamics study — •Azade YazdanYar, Yuki Nagat, and Katrin Domke — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

Metal-water interfaces are present in many experimental settings and are of great relevance to various fields of study including electrochemistry. Therefore, a thorough understanding of water structure on the surface is essential and yet missing for many systems. Due to the exceptional properties of water and its complex behavior, computational methods can be great assets in providing unique insights to the metal-water interfaces, which may not be easily accessible via experiment.

Here, we study the Au (111)-water interface in the presence of an electric field using ab initio molecular dynamics simulations. The effect of the presence of the electric field and its strength on the interfacial water is studied. To be able to distinguish the effect of hydrogen bonding on the extent of re-orientation of water molecules due to the applied electric field, we compare the system containing a single water molecule with another system containing several layers of water, where the properties of bulk water are recovered. Our results so far show that upon applying the electric field the interfacial water seems to re-orient very weakly and may be dominated by the hydrogen bonding.