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

Molecular Dynamic Simulations in Interfacial Electrochemistry

“…This is explained by the observation that the diffusion in the first layer proceeds by the hopping of water molecules to available adsorption sites, a process which is slow if most of the sites are occupied. 38 Spohr 98 and Heinzinger 99 obtained similar results.…”

“…The diffusion constant of water molecules at the water/Pt(100) and water/Pt(l 11) interface at different locations is given in Table 2, which is taken from the article by Raghavan et al 38 In this table, the diffusion constants in the direction perpendicular and parallel to the Pt surface are shown. In general, the diffusion constant is significantly reduced compared with the value in bulk water, and it is quite anisotropic in the second and third layers from the surface.…”

“…An example of this approach is given by Berkowitz and co-workers for the interaction between water and the 100 and 111 faces of the Pt crystal. 37,38 In this case, the full (x, y, z) dependent potential was determined by a fit to the full atomistic model of Heinzinger and co-workers (see later discussion).…”

Molecular Dynamics Computer Simulations of Aqueous Solution/Platinum Interface

“…The calculation of the apparent diffusion coefficients of the corresponding layers confirms this conclusion. 25 One can also calculate the water contribution to the surface potential of the interface. As was shown by Wilson et.al.…”

Molecular Dynamics Exploration of Thin Liquid Films on Solid Surfaces. 1. Monatomic Fluid Films

“…Raghavan et al compared the interaction of water with a platinum (111) surface [24] to that with a platinum (100) surface [25] using unique potential functions for the oxygen and hydrogen atoms of the water molecules. These methods provide a good approximation to the interaction of a fluid with a real surface, but the computational cost of such methods is high.…”