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Issue 21, 2011
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An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface

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Abstract

The effect of chlorine (Cl) chemisorption on the energetics and atomic structure of the Cu(001) surface over a wide range of chlorine pressures and temperatures has been studied using equilibrium ab initio atomistic thermodynamics to elucidate the formation of cuprous chloride (CuCl) as part of the Deacon reaction on copper metal. The calculated surface free energies show that the 1/2 monolayer (ML) c(2 × 2)-Cl phase with chlorine atoms adsorbed at the hollow sites is the most stable structure for a wide range of Cl chemical potential, in agreement with experimental observations. It is also found that at very low pressure and exposure, but elevated temperature, the 1/9 ML and 1/4 ML phases become the most stable. By contrast, a high coverage of Cl does not lead to thermodynamically stable geometries. The subsurface adsorption of Cl atoms, however, dramatically increases the stability of the 1 ML and 2 ML adsorption configurations providing a possible pathway for the formation of the bulk-chloride surface phases in the kinetic regime.

Graphical abstract: An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface

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Publication details

The article was received on 20 Oct 2010, accepted on 24 Mar 2011 and first published on 21 Apr 2011


Article type: Paper
DOI: 10.1039/C0CP02211J
Citation: Phys. Chem. Chem. Phys., 2011,13, 10306-10311
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    An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface

    I. A. Suleiman, M. W. Radny, M. J. Gladys, P. V. Smith, J. C. Mackie, E. M. Kennedy and B. Z. Dlugogorski, Phys. Chem. Chem. Phys., 2011, 13, 10306
    DOI: 10.1039/C0CP02211J

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