Published October 8, 2021 | Version v1
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How to extract adsorption energies, adsorbate-adsorbate interaction parameters, and saturation coverages from temperature programmed desorption experiments

  • 1. CatTheory, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark
  • 2. Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
  • 3. Department of Applied Chemistry, Graduate School of Sciences and Technology for Innovation, Yamaguchi University, Tokiwadai, Ube, 755-8611, Japan
  • 4. Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
  • 5. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139, USA
  • 6. SurfCat, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark

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Description

We present a scheme to extract the adsorption energy, adsorbate interaction parameter and the saturation coverage from temperature programmed desorption (TPD) experiments. We propose that the coverage dependent adsorption energy can be fit using a functional form including the configurational entropy and linear adsorbate-adsorbate interaction terms. As one example of this scheme, we analyze TPD of CO desorption on Au(211) and Au(310) surfaces. We determine that under atmospheric CO pressure, the steps of both facets adsorb between 0.4-0.9 ML coverage of CO*. We compare this result against energies obtained from five density functionals, RPBE, PBE, PBE-D3, RPBE-D3 and BEEF-vdW. We find that the energies and equilibrium coverages from RPBE-D3 and PBE are closest to the values determined from the TPD. This dataset contains all the DFT calculations run using AiiDA.

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References

Preprint
Vijay S, Kristoffersen HH, Katayama Y, Shao-Horn Y, Chorkendorff I, Seger B, et al. How to Extract Adsorption Energies, Adsorbate-adsorbate Interaction Parameters, and Saturation Coverages from Temperature Programmed Desorption Experiments. ChemRxiv. Cambridge: Cambridge Open Engage; 2021, doi: 10.26434/chemrxiv.14525496.v2