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First-principles molecular dynamics simulations of the H2O / Cu(111) interface

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Abstract

A first-principles theoretical study of the water-Cu(111) interface based on density functional calculations is reported. Using differently sized surface models: p(2 × 2), p(4 × 4) and p(4 × 5), we found out that the adsorption energy of a H2O monomer does not significantly change with the surface model though the adsorption geometry is sensitive to the choice of the super-cell surface and, also, to the coverage. Molecular dynamics simulations on the Born-Oppenheimer surface of liquid water on a Cu(111) surface reveal that H2O in the first solvent layer adsorbs O-down and that the H-bond network is weaker upon adsorption on the Cu. Furthermore, absolute electrochemical potentials are presented and compared to the potential of zero charge obtained experimentally and theoretically.

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Acknowledgments

This work was funded by the Spanish Ministerio de Ciencia e Innovación, MICINN, projects MAT2008-4918 and CSD2008-0023. RN thanks the Junta de Andalucía for a pre-doctoral grant (P08-FQM-3661). Part of the calculations has been carried out at the Barcelona Supercomputing Center -Centro Nacional de Supercomputación (Spain).

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  1. Dept. of Physical Chemistry, University of Seville, 41012, Seville, Spain

    Roger Nadler & Javier Fernandez Sanz

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  1. Roger Nadler
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  2. Javier Fernandez Sanz
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Correspondence to Roger Nadler.

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Nadler, R., Sanz, J.F. First-principles molecular dynamics simulations of the H2O / Cu(111) interface. J Mol Model 18, 2433–2442 (2012). https://doi.org/10.1007/s00894-011-1260-8

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