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Issue 15, 2013
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Stability, surface features, and atom leaching of palladium nanoparticles: toward prediction of catalytic functionality

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Abstract

Surfactant-stabilized metal nanoparticles have shown promise as catalysts although specific surface features and their influence on catalytic performance have not been well understood. We quantify the thermodynamic stability, the facet composition of the surface, and distinct atom types that affect rates of atom leaching for a series of twenty near-spherical Pd nanoparticles of 1.8 to 3.1 nm size using computational models. Cohesive energies indicate higher stability of certain particles that feature an approximate 60/20/20 ratio of {111}, {100}, and {110} facets while less stable particles exhibit widely variable facet composition. Unique patterns of atom types on the surface cause apparent differences in binding energies and changes in reactivity. Estimates of the relative rate of atom leaching as a function of particle size were obtained by the summation of Boltzmann-weighted binding energies over all surface atoms. Computed leaching rates are in good qualitative correlation with the measured catalytic activity of peptide-stabilized Pd nanoparticles of the same shape and size in Stille coupling reactions. The agreement supports rate-controlling contributions by atom leaching in the presence of reactive substrates. The computational approach provides a pathway to estimate the catalytic activity of metal nanostructures of engineered shape and size, and possible further refinements are described.

Graphical abstract: Stability, surface features, and atom leaching of palladium nanoparticles: toward prediction of catalytic functionality

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Publication details

The article was received on 11 Jan 2013, accepted on 04 Mar 2013 and first published on 04 Mar 2013


Article type: Communication
DOI: 10.1039/C3CP00135K
Citation: Phys. Chem. Chem. Phys., 2013,15, 5488-5492
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    Stability, surface features, and atom leaching of palladium nanoparticles: toward prediction of catalytic functionality

    H. Ramezani-Dakhel, P. A. Mirau, R. R. Naik, M. R. Knecht and H. Heinz, Phys. Chem. Chem. Phys., 2013, 15, 5488
    DOI: 10.1039/C3CP00135K

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