Modelling water adsorption on Au(210) surfaces: II. Monte Carlo simulations

Monte Carlo Simulation of the Solvent Contribution to the Potential of Mean Force for the Phenol Adsorption on Au(210) Electrodes

“…3b -peak I). As stressed in our previous paper [38], these structural properties resembles the water bilayers formed in the adsorption of water molecules on closed packed noble metal surfaces [76,77], despite the fact that the Au(210) presents a more heterogeneous structure. In the solvent lamina between 4 and 8 Å (Fig.…”

“…As for the small peak in Fig 3b, at ~ 4.3 Å (peak II), it suggests that some of the hydrogen atoms in the second layer are pointing towards the first layer. The relation between the peaks I and II, and the ones for oxygen was discussed elsewhere [38]. They indicate the existence of hydrogen bonds between the second and first solvent layers, what is also observed for water adsorbed over other metals.…”

“…As such, we review here the main aspects of our previous MC simulations which have been reported elsewhere [38]. The dependence of the normalized density profiles of the water molecule atoms on the distance from the surface, calculated as the average of the values for both gold surfaces in the simulation box, are presented in Fig.…”

“…This study also showed that the introduction of surface corrugation remarkably affects the adsorbed layer structure and, in a minor degree, the distribution of water molecules in the direction normal to the surface. More recently, the MC simulations of water adsorption on the Au(210) surface, carried out by Neves et al [38], have also shown that the molecules adsorb preferentially on top sites, but the high surface corrugation degree and heterogeneity strong influences the orientation of water molecules adsorbed on different sites. The results also indicate that molecules in the first adsorbed layer, with the molecular plane perpendicular to the surface, form hydrogen bonds between the first and second layers.…”

“…As such, adsorption is a crucial subject for various technologic research fields, ranging from surface modification [17][18][19] to heterogeneous catalysis applied to fuel cells [20][21][22]. In the last decades, ab initio quantum calculations, especially those using density functional theory (DFT) [23][24][25][26][27][28][29][30][31][32][33][34][35][36], and molecular simulation techniques, namely Monte Carlo (MC) [37][38][39][40][41][42][43][44][45] and molecular dynamics (MD) [46][47][48][49][50][51][52][53][54][55], have become powerful tools to study molecular and ionic adsorption on metallic surfaces. The ab initio/DFT calculations of the interactions between different molecules and ions with a broad variety of metallic clusters, representing different crystallographic orientations of noble metals, mainly platinum [29,32,35], gold [25, 31, 34-36, 56, 57], copper [24,...…”