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Resolving the "CO puzzle": Disentangling electronic structure and dynamic effects via an operando dynamics framework.

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Dynamical effects, not just electronic structure, are key to understanding carbon monoxide (CO) adsorption on platinum surfaces. Simulations show temperature-dependent adsorption, resolving the long-standing "CO puzzle" in catalysis.

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Area of Science:

  • Surface Science
  • Computational Chemistry
  • Catalysis

Background:

  • Carbon monoxide (CO) adsorption on catalytic surfaces is crucial for energy and chemical processes.
  • The
  • CO puzzle
  • highlights discrepancies between theoretical predictions and experimental observations of CO adsorption sites on Pt(111).

Purpose of the Study:

  • To investigate the interplay between electronic structure and dynamical effects in CO adsorption site preference on Pt(111).
  • To resolve the theoretical challenge posed by the
  • CO puzzle
  • using advanced computational methods.

Main Methods:

  • Development and application of high-dimensional neural network potential energy surfaces (NN-PESs).
  • Integration of NN-PESs with molecular dynamics simulations using PBE and vdW-DF functionals.
  • Comparison with lower-dimensional rigid PES simulations to assess adsorbate-surface coupling.

Main Results:

  • Dynamical effects, particularly entropy, are critical for accurately predicting temperature-dependent CO adsorption.
  • PBE-based simulations show a temperature-driven shift from hollow to top site preference, matching experimental data.
  • vdW-DF-based simulations consistently predict top-site preference, while adsorbate-surface coupling is vital for thermodynamic accuracy.

Conclusions:

  • This study successfully disentangles the contributions of electronic structure and dynamics to the CO adsorption site preference.
  • The findings provide a robust framework for modeling catalytic processes under realistic operating conditions (operando).
  • Accurate modeling of catalytic systems requires consideration of both electronic properties and dynamic effects, especially temperature dependence.