A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

Jess Wellendorff, Trent L. Silbaugh, Delfina Garcia-Pintos, Jens K. Nørskov, Thomas Bligaard, Felix Studt*, Charles T. Campbell

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We present a literature collection of experimental adsorption energies over late transition metal surfaces for systems where we believe the energy measurements are particularly accurate, and the atomic-scale adsorption geometries are particularly well established. We propose that this could become useful for benchmarking theoretical methods for calculating adsorption processes. We compare the experimental results to six commonly used electron density functionals, including some (RPBE, BEEF-vdW) which were specifically developed to treat adsorption processes. The comparison shows that there is ample room for improvements in the theoretical descriptions.

Original languageEnglish
JournalSurface Science
Volume640
Pages (from-to)36-44
Number of pages9
ISSN0039-6028
DOIs
Publication statusPublished - 2015
Externally publishedYes

Keywords

  • Adsorption energies
  • Benchmarking
  • Catalysis
  • Density functional theory
  • Van der Waals

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