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Local order of liquid water at metallic electrode surfaces
12.M. Tatarkhanov, D. F. Ogletree, F. Rose, T. Mitsui, E. Fomin, S. Maier, M. Rose, J. Cerdá, and M. Salmeron, J. Am. Chem. Soc. 131, 18425 (2009).
34. As already discussed in other studies,29,30 dispersion interactions largely increase the room temperature diffusivity of vdW-DFPBE liquid water with respect to PBE.
37. The Au simulations were performed for a 4 layers of 12 atoms (48 in total) with a unit cell in the XY direction half the size of that of Pd, with area = 9.753 × 9.373 Å and 40 water molecules in total.
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We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using ab initio molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at the interface of these two metals is very different. For Pd, we observe the formation of two different domains of preferred orientations, with opposite net interfacial dipoles. One of these two domains has a large degree of in-plane hexagonal order. For Au, a single domain exists with no in-plane order. For both metals, the structure of liquid water at the interface is strongly dependent on the use of dispersion forces. The origin of the structural domains observed in Pd is associated to the interplay between water/water and water/metal interactions. This effect is strongly dependent on the charge transfer that occurs at the interface and which is not modeled by current state of the art semi-empirical force fields.
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