Comparison of the structure and dynamics of water at the Pt(111) and Pt(100) interfaces: molecular dynamics study

Abstract

The structural and dynamical properties of water next to the Pt(111) and Pt(100) surfaces were investigated using molecular dynamics simulations. At 300 K, the water layer adjacent to the surface displays solid-like properties. The adsorption sites for the water molecules are determined by the location of Pt atoms and the geometry of the surface. It is found that the Pt(111) surface induces a hexagonal pattern in the structure of adsorbed water layer. Patches of ice-like structure were also noticed in this layer. On both surfaces, the next two layers of water were found to display an orientational bias towards the ordering observed in ice-I.