Palladium, Iridium, and Rhodium Supported Catalysts: Predictive H₂ Chemisorption by Statistical Cuboctahedron Clusters Model

Materials
Fabien DraultAnthony Le Valant

Abstract

Chemisorption of hydrogen on metallic particles is often used to estimate the metal dispersion (D), the metal particle size (d), and the metallic specific surface area (SM), currently assuming a stoichiometry of one hydrogen atom H adsorbed per surface metal atom M. This assumption leads to a large error when estimating D, d, and SM, and a rigorous method is needed to tackle this problem. A model describing the statistics of the metal surface atom and site distribution on perfect cuboctahedron clusters, already developed for Pt, is applied to Pd, Ir, and Rh, using the density functional theory (DFT) calculation of the literature to determine the most favorable adsorption sites for each metal. The model predicts the H/M values for each metal, in the range 0⁻1.08 for Pd, 0⁻2.77 for Ir, and 0⁻2.31 for Rh, depending on the particle size, clearly showing that the hypothesis of H/M = 1 is not always confirmed. A set of equations is then given for precisely calculating D, d, and SM for each metal directly from the H chemisorption results determined experimentally, without any assumption about the H/M stoichiometry. This methodology provides a powerful tool for accurate determination of metal dispersion, metal particle size, and metall...Continue Reading

References

Jul 21, 2006·The Journal of Physical Chemistry. B·Jeff Greeley, Manos Mavrikakis
Feb 14, 2012·Chemical Reviews·R Prins

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Citations

Jul 13, 2021·Chemistry : a European Journal·Carolin RiegMichael Dyballa

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