Estimating bulk-composition-dependent H2 adsorption energies on CuxPd1- x alloy (111) surfaces

Jacob R. Boes, Gamze Gumuslu, James B. Miller, Andrew J. Gellman, John R. Kitchin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)


The bulk-composition-dependent dissociative adsorption energy of hydrogen on CuPd alloys has been measured experimentally and modeled using density functional theory. The hydrogen adsorption energy cannot be simply defined by a single reactive site or as a composition weighted average of the pure metal components. We developed a modeling approach that uses a basis of active sites weighted by a model site probability distribution to estimate a bulk-composition-dependent adsorption energy. The approach includes segregation under reaction conditions. With this method, we can explain the composition-dependent adsorption energy of hydrogen on Cu-rich alloy surfaces. In Pd-rich alloys, a Pd-hydride phase may form, which results in deviations from trends on the metallic alloy surface.

Original languageEnglish
Pages (from-to)1020-1026
Number of pages7
JournalACS Catalysis
Issue number2
Publication statusPublished - 6 Feb 2015
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2014 American Chemical Society.


  • active site
  • density functional theory
  • Gibbs isotherm
  • palladiumhydride
  • reaction conditions
  • segregation
  • Vegards law


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