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Issue 19, 2014
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Adsorbate induced vacancy formation on silver surfaces

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Abstract

The energy required to form and remove vacancies on metal surfaces mediates the rate of mass transport during a wide range of processes. These energies are known to be sensitive to environmental conditions. Here, we use electronic structure density functional theory calculations to show that the surface vacancy formation energy of silver changes markedly in the presence of adsorbed and dissolved oxygen. We found that adsorbed atomic oxygen can reduce the surface vacancy formation energy of the Ag(111) surface by more than 30%, whereas surface vacancy formation becomes exothermic in the presence of pure subsurface oxygen. We went on to show that the total directionality of the topologically defined bond paths can be used to understand these changes. The resulting structure–property relationship was used to predict the behavior of silver in different atmospheres. We show that the surface vacancy formation energy decreases when electronegative elements are adsorbed on the surface, but that it can increase when electropositive elements are adsorbed.

Graphical abstract: Adsorbate induced vacancy formation on silver surfaces

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Publication details

The article was received on 22 Feb 2014, accepted on 25 Mar 2014 and first published on 25 Mar 2014


Article type: Paper
DOI: 10.1039/C4CP00778F
Citation: Phys. Chem. Chem. Phys., 2014,16, 9002-9014
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    Adsorbate induced vacancy formation on silver surfaces

    T. E. Jones, T. C. R. Rocha, A. Knop-Gericke, C. Stampfl, R. Schlögl and S. Piccinin, Phys. Chem. Chem. Phys., 2014, 16, 9002
    DOI: 10.1039/C4CP00778F

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