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Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis.

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Solvent effects on metal catalysts are significant. A new hybrid quantum/molecular method accurately predicts endergonic solvation free energies for phenol adsorption, aligning with experimental data.

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Area of Science:

  • Computational chemistry
  • Surface science
  • Catalysis

Background:

  • Aqueous solvation free energies of adsorption are crucial for understanding metal catalyst activity.
  • Previous measurements for phenol adsorption on Pt(111) indicated significant endergonic solvent effects (~1 eV).
  • Implicit solvation models failed to replicate these experimental findings, predicting exergonic effects.

Purpose of the Study:

  • To develop and apply an explicit, hybrid quantum mechanical/molecular mechanical (QM/MM) approach for computing solvation free energies of adsorption.
  • To reanalyze existing experimental data for phenol adsorption using multiple adsorption isotherm models.
  • To investigate the impact of explicit solvation on various adsorbates on Pt and Cu surfaces.

Main Methods:

  • Development of a hybrid QM/MM approach for solvation free energy calculations.
  • Computation of solvation free energies for phenol adsorption on Pt(111).
  • Reanalysis of experimental adsorption data using diverse adsorption isotherm models.

Main Results:

  • The explicit QM/MM method predicted an endergonic solvation free energy for phenol adsorption, consistent with experimental measurements within uncertainties.
  • Reanalysis of experimental data supported the endergonic nature of solvation effects.
  • Calculations indicated that liquid water destabilizes various adsorbates (CO, ethylene glycol, benzene, phenol) on Pt and Cu (111) facets, with larger adsorbates experiencing greater destabilization.

Conclusions:

  • Explicit solvation modeling provides accurate predictions of solvent effects in catalysis, resolving discrepancies with previous implicit models.
  • Water acts as a destabilizing agent for adsorbates on metal surfaces, impacting catalyst performance.
  • Accurate solvation energy calculations are essential for reliable catalyst design and performance prediction.