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Issue 27, 2014
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Halide adsorption on close-packed metal electrodes

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Two mechanisms have been cited as the reason for unexpected work function decrease upon adsorption of electronegative adatoms: electron spillout depletion [Michaelides et al., Phys. Rev. Lett., 2003, 90, 246103] and polarization of the adatom [Roman et al., Phys. Rev. Lett., 2013, 110, 156804]. We attempt to bridge the two pictures in this work. Work function changes due to the adsorption of halides on (111) surfaces of fcc metals (Ca, Sr, Ni, Pd, Pt, Cu, Ag, Au, Al and Pb) were studied using periodic density functional theory. The two mechanisms were found to be clearly independent of each other because of the opposite factors that lead to the work function decrease, and are therefore easy to distinguish. A more general picture of interpreting bond ionicity based on observed work function changes is discussed.

Graphical abstract: Halide adsorption on close-packed metal electrodes

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The article was received on 16 Jan 2014, accepted on 24 Feb 2014 and first published on 24 Feb 2014

Article type: Paper
DOI: 10.1039/C4CP00237G
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Phys. Chem. Chem. Phys., 2014,16, 13630-13634

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    Halide adsorption on close-packed metal electrodes

    T. Roman, F. Gossenberger, K. Forster-Tonigold and A. Groß, Phys. Chem. Chem. Phys., 2014, 16, 13630
    DOI: 10.1039/C4CP00237G

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