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The role of water in the adsorption of oxygenated aromatics on Pt and Pd

Authors

  • Jin Yang,

    1. Department of Chemical Engineering, University of Massachusetts Amherst, Amherst, Massachusetts, 01003
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  • Paul J. Dauenhauer,

    Corresponding author
    1. Department of Chemical Engineering, University of Massachusetts Amherst, Amherst, Massachusetts, 01003
    • Department of Chemical Engineering, University of Massachusetts Amherst, Amherst, Massachusetts, 01003
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    • Fax: (+1)413 545 2819

  • Ashwin Ramasubramaniam

    Corresponding author
    1. Department of Mechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003
    • Department of Mechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003
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    • Fax: (+1)413 545 4866


Abstract

Catalytic processing of biomass-derived oxygenates to valuable chemical products will contribute to a sustainable future. To provide insight into the conversion of processed sugars and lignin monomers, we present density functional theory studies of adsorption of phloroglucinol, a potentially valuable biomass derivative, on Pt(111) and Pd(111) surfaces. A comprehensive study of adsorption geometries and associated energies indicates that the bridge site is the most preferred adsorption site for phloroglucinol, with binding energies in the range of 2–3 eV in the vapor phase. Adsorption of phloroglucinol on these metal surfaces occurs via hybridization between the carbon pz orbitals and the metal dmath image and dyz orbitals. With explicit solvent, hydrogen bonds are formed between phloroglucinol and water molecules thereby decreasing binding of phloroglucinol to the metal surfaces relative to the vapor phase by 20–25%. Based on these results, we conclude that solvent effects can significantly impact adsorption of oxygenated aromatic compounds derived from biomass and influence catalytic hydrogenation and hydrodeoxygenation reactions as well. © 2012 Wiley Periodicals, Inc.

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