The potential of mean force on halide ions near the Cu(100) surface

Ignaczak, Anna; Gomes, J.A.N.F.; Romanowski, S.

doi:10.1016/s0022-0728(97)00639-6

Cited by 26 publications

(28 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These structural characteristics are, of course, of great relevance to the preferential adsorption on the hollow and top sites of the electrodes and are responsible for further degree of order in the surface solvation layers 8,10,17,27 affecting also the dispersive character of interfacial phenomena. [28][29][30] Despite being a simple approximation, we shall see in the next section that the present model gives results in accordance with experimental evidence.…”

Section: The Electrochemical Cellmentioning

confidence: 99%

“…1,2 Computer simulation techniques, namely Monte Carlo (MC) and Molecular Dynamics (MD), 3,4 have successfully been used in the study of different electrode/solution phenomena such as the molecular details concerning the structure of the liquid phase in the interfacial region [5][6][7][8][9][10][11] and the charge and field distributions in the electrical double layer (edl) in the presence of specific and non specific adsorption of ionic and organic species. [12][13][14][15][16][17][18][19] The combination of such kind of information with experimental results strongly contribute to the understanding of the behaviour of interfacial systems.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Monte Carlo simulation of the adsorption of phenol on gold electrodes: a simple model

Neves

Motheo

Fernandes

et al. 2004

J. Braz. Chem. Soc.

View full text Add to dashboard Cite

Neste trabalho são apresentadas simulações de Monte Carlo no ensemble canônico, a 298 K, da adsorção de fenol, a partir de uma solução aquosa diluída, em eletrodos de ouro no potencial de carga zero. Os resultados sugerem que o processo de adsorção ocorre em duas etapas distintas e consecutivas. A adsorção tem início com o átomo de oxigênio da molécula de fenol apontando em direção ao eletrodo, com o anel aromático adotando um inclinação aproximadamente perpendicular em relação à superfície. Segue-se, então, a reorientação do anel, que adota a orientação paralela ao eletrodo. O efeito do solvente é analisado através do potencial da força média que atua no fenol. Apesar da simplicidade do modelo e potenciais de interação utilizados nas simulações, os resultados estão de acordo com observações experimentais, fornecendo informações sobre os detalhes microscópicos do processo de adsorção do fenol em baixas concentrações.Canonical Monte Carlo simulations, at 298 K, of the adsorption of phenol in a dilute aqueous solution on gold electrodes, at the potential of zero charge, are presented. The results suggest that the process occurs in two distinct and successive steps. Adsorption starts with the phenol oxygen atom pointing towards the gold surface and the aromatic ring in a quasi-perpendicular orientation relative to the surface. This is followed by the reorientation of the aromatic ring to a parallel configuration. The effect of the solvent is analyzed through the calculation of the potential of mean force acting on phenol. Despite the simplicity of the model and the interaction potentials used in the simulations, the results are in good agreement with experimental observations, giving insight into the microscopic details of the adsorption process of phenol at low concentrations.

show abstract

Section: The Electrochemical Cellmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Monte Carlo simulation of the adsorption of phenol on gold electrodes: a simple model

Neves

Motheo

Fernandes

et al. 2004

J. Braz. Chem. Soc.

View full text Add to dashboard Cite

show abstract

“…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,...…”

Section: Introductionmentioning

confidence: 99%

“…The results of such calculations have pointed, for example, to the occurrence of preferential site adsorption and the influence of the site geometry on the orientation of adsorbed molecules. These calculations are also the basis of the development of analytical potential functions to be used in MD and MC simulations of adsorption processes, such as halides on copper [39], water on platinum [55,62] and gold [34], and ethanol on gold [31]. MD and MC simulations have provided invaluable information on the structure of the adsorbed layers, assessing the preferential orientation of adsorbed molecules in the presence of the solvent, the preferential sites for adsorption and the changes on the interface properties in the direction normal to the surface.…”

Section: Introductionmentioning

confidence: 99%

“…Besides the structural and dynamical properties from these simulation studies, it is important to understand the driving forces involved in the adsorption process, particularly the contribution of the solvent structure to them. To this end, potential of mean force calculations (PMF) are able to assess the solvent contribution to the total variation of the adsorption free energy, considering the influence of the surface sites involved and the adsorbing molecules orientation [37,39,51,63]. The PMF may also provide additional information, especially in the cases of 2D transitions in the adsorbed layer or reorientation of the adsorbed molecules.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Neves

Motheo

Fartaria

et al. 2009

Port. Electrochim. Acta

View full text Add to dashboard Cite

This paper reviews some recent canonical Monte Carlo simulations of the Au(210)/H 2 O interface using a DFT force field developed by us. New results are reported on the solvent contribution to the potential of mean force (PMF) for the phenol adsorption, from a dilute aqueous solution, onto the Au(210) surface. The Monte Carlo simulations show the common features normally observed in the simulation of water in contact with metallic surfaces, where the water molecules adsorb forming bilayers. The molecules adsorbed over the Top gold sites form hydrogen bonds between the first and second solvent layers. The PMF calculations indicate that the phenol molecule penetrates the solvent layers with the aromatic ring in a perpendicular configuration and the oxygen atom pointing to the surface. The PMF results also suggest the existence of hydrogen bonds between the phenol molecule and the first solvent layer of the water molecules adsorbed onto the Top sites.

show abstract

Models for the adsorption and self‐assembly of ethanol and 1‐decanethiol on Au(111) surfaces. A comparative study by computer simulation

Fartaria

Freitas

Fernandes

2009

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Results from computer simulations, based on different models to study theadsorption and self-assembly of the ethanol and 1-decanethiol on gold surfaces, Au(111), are presented. Canonical ensemble Monte Carlo simulations were performed at 298 K using two different force fields. One from DFT calculations, where the gold electrode has an explicit structure (corrugated electrode), and the other representing an electrode, in which the structure is taken into account on an average way (flat electrode). The behavior of the ethanol adsorption on gold surfaces, with and without the 1-decanethiol presence, is analyzed. The introduction of molecular flexibility is also discussed. The relative surface density for the ethanol oxygen, adsorbed on gold, and the density profiles, in different conditions, show that the structure of the surface has a fundamental role on the way the adsorption takes place, not only on the preferential adsorption sites of the surface but also on the ethanol distribution over the electrodes. Potentials of mean force have also been calculated for the two surface models, giving the free energy barriers to the 1-decanethiol crossing of the solvent adsorption layers. The average tilt angle, obtained with a single thiol molecule in the simulation box, presents the values: ∼ 26 • for the rigid molecule model and 74 • ± 18 • for the flexible one. These differences are analyzed.

show abstract

The potential of mean force on halide ions near the Cu(100) surface

Cited by 26 publications

References 43 publications

Monte Carlo simulation of the adsorption of phenol on gold electrodes: a simple model

Monte Carlo simulation of the adsorption of phenol on gold electrodes: a simple model

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

Models for the adsorption and self‐assembly of ethanol and 1‐decanethiol on Au(111) surfaces. A comparative study by computer simulation

Contact Info

Product

Resources

About