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Issue 48, 2012
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How low can you go? Minimum energy pathways for O2 dissociation on Pt(111)

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Abstract

Many DFT studies of O2 dissociation on Pt(111) give conflicting information on preferred paths and final states. Here we report large p(4 × 4) unit cell minimum energy pathway evaluations and compare O2 adsorption and dissociated states on Pt(111). Calculations reveal how the pathways for O2 dissociation starting from top-fcc-bridge, top-hcp-bridge, and top-bridge-top sites are interconnected. They also provide a direct reaction pathway for the dissociation of an O2 molecule from a top-fcc-bridge into an hcp and an fcc site, which is consistent with low temperature scanning tunneling microscope experiments. Such a pathway is shown to be considerably perturbed by the presence of co-adsorbed oxygen atoms. We quantify the coverage dependence through the construction of a Brønsted–Evans–Polanyi relationship relating the O2 dissociation activation energies to the binding energies of the dissociated O atoms. We also show that all pathways starting from a top-fcc-bridge site give the smallest barriers for O2 dissociation.

Graphical abstract: How low can you go? Minimum energy pathways for O2 dissociation on Pt(111)

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Publication details

The article was received on 02 Jul 2012, accepted on 10 Sep 2012 and first published on 11 Sep 2012


Article type: Paper
DOI: 10.1039/C2CP42225E
Citation: Phys. Chem. Chem. Phys., 2012,14, 16677-16685
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    How low can you go? Minimum energy pathways for O2 dissociation on Pt(111)

    J.-S. McEwen, J. M. Bray, C. Wu and W. F. Schneider, Phys. Chem. Chem. Phys., 2012, 14, 16677
    DOI: 10.1039/C2CP42225E

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