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

R. S. Neves,^{1, *}, A. J. Motheo,¹ R. P. S. Fartaria,^2,3 F. M. S. S. Fernandes³

¹Laboratory of Interfacial Electrochemistry, Department of Physical Chemistry, Institute of Chemistry of São Carlos, University of São Paulo, Avenida do Trabalhador Sancarlense, CP 780, 13560-970 São Carlos-SP Brazil

²Department of Chemical and Process Engineering, University of Strathclyde, Glasgow, G1 IXJ, UK

³Molecular Simulation Group, CCMM, Department of Chemistry and Biochemistry, Faculty of Science, University of Lisboa, Campo Grande, Bloco C8, 1749-016, Lisboa Portugal

 

Received 1 March 2009; accepted 1 July 2009

 

Abstract

This paper reviews some recent canonical Monte Carlo simulations of the Au(210)/H₂O 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.

Keywords: potential of mean force, phenol adsorption, Au(210), Monte Carlo simulation

 

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* Corresponding author. E-mail adress: rodrigo_santis_neves@yahoo.com.br