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In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
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CO adsorption on CeO2(111): A CCSD(T) benchmark study using an embedded-cluster model.

Juana Vázquez Quesada1, Sarah Bernart2, Felix Studt2

  • 1Institut für Nanotechnologie, Karlsruher Institut für Technologie (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.

The Journal of Chemical Physics
|December 11, 2024
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Summary
This summary is machine-generated.

We developed a benchmark model to predict molecular vibrational frequencies on surfaces. Our study on carbon monoxide adsorption on cerium dioxide shows good agreement with experimental data, confirming physisorption.

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Area of Science:

  • Computational Chemistry
  • Surface Science
  • Materials Science

Background:

  • Predicting molecular behavior on surfaces is crucial for catalysis and materials design.
  • Accurate calculation of vibrational frequencies requires advanced computational methods.
  • Cerium dioxide (CeO2) is an important material in catalysis, and understanding molecule adsorption is key.

Purpose of the Study:

  • To present a benchmark computational model for predicting vibrational frequencies of molecules on ionic surfaces.
  • To investigate the adsorption of carbon monoxide (CO) on the CeO2(111) surface.
  • To accurately determine CO vibrational frequencies, including anharmonic effects.

Main Methods:

  • Developed an embedded-cluster approach combined with wavefunction-based methods.
  • Utilized second-order Møller-Plesset perturbation (MP2) and coupled-cluster singles and doubles with perturbational treatment of triple excitation (CCSD(T)) methods.
  • Calculated CO harmonic and anharmonic vibrational frequencies and adsorption energies.

Main Results:

  • Anharmonic effects were found to shift CO vibrational frequencies by approximately 25 cm-1.
  • MP2 calculations underestimated harmonic frequencies compared to CCSD(T) results.
  • The best estimate for the CO vibrational frequency on CeO2(111) was within 12 cm-1 of experimental values.
  • Adsorption energy calculations indicated a physisorption character for CO on CeO2(111).

Conclusions:

  • The benchmark model provides accurate predictions for molecular vibrational frequencies on surfaces.
  • The study confirms the physisorption of CO on the CeO2(111) surface.
  • The developed methodology can be applied to other molecule-surface systems.