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Issue 30, 2013
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Protons crossing triple phase boundaries based on a metal catalyst, Pd or Ni, and barium zirconate

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Abstract

Density functional theory calculations are used to investigate the energetics of protons crossing triple phase boundaries based on a metal catalyst, Pd or Ni, and barium zirconate. Our calculations show that the proton transfer reaction at these interfaces is controlled by the terminal layer of the electrolyte in contact with the metallic and gas phases. The hydrogen spilling process onto the electrolyte surface is energetically favored at peripheral sites of the metal–electrolyte interface, and proton incorporation into the sub-surface region of the electrolyte involves energies of the order of 1 eV. At the triple phase boundary, the energy cost associated with the proton transfer reaction is controlled by both the nature of chemical contact and the Schottky barrier at the metal–electrolyte interface.

Graphical abstract: Protons crossing triple phase boundaries based on a metal catalyst, Pd or Ni, and barium zirconate

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Publication details

The article was received on 02 May 2013, accepted on 06 Jun 2013 and first published on 07 Jun 2013


Article type: Communication
DOI: 10.1039/C3CP51863A
Citation: Phys. Chem. Chem. Phys., 2013,15, 12525-12529
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    Protons crossing triple phase boundaries based on a metal catalyst, Pd or Ni, and barium zirconate

    M. Malagoli, M. L. Liu, H. C. Park and A. Bongiorno, Phys. Chem. Chem. Phys., 2013, 15, 12525
    DOI: 10.1039/C3CP51863A

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