How to extract adsorption energies, adsorbate-adsorbate interaction parameters and saturation coverages from temperature programmed desorption experiments

Sudarshan Vijay, Henrik H. Kristoffersen, Yu Katayama, Yang Shao-Horn, Ib Chorkendorff, Brian Seger, Karen Chan*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

Abstract

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.

Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number42
Pages (from-to)24396-24402
ISSN1463-9076
DOIs
Publication statusPublished - 2021

Bibliographical note

Funding Information:
The authors would like to acknowledge funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 85144, (SELECTCO2) and the Villum Fonden through the VSUSTAIN project (9455). The authors thank Jens K. Nørskov for the discussion regarding TPD. YK would like to acknowledge financial support from the Japan Society for the Promotion of Science (JSPS) KAKENHI Grant-in-Aid for Early-Career Scientists (19 K15360) and JSPS Open Partnership Joint Research Projects/Seminars (JPJSBP 120209925). SV and KC acknowledge computational resources from PRACE (project ID: prpa85) and the Juelich Supercomputing Centre.

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