First principles analysis of hydrogen chemisorption on Pd-Re alloyed overlayers and alloyed surfaces

Venkataraman Pallassana, Matthew Neurock, Lars Bruno Hansen, Jens Kehlet Nørskov

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Abstract

Gradient corrected periodic density functional theory (DFT-GGA) slab calculations were used to examine the chemisorption of atomic hydrogen on various Pd-Re alloyed overlayers and uniformly alloyed surfaces. Adsorption was examined at 33% surface coverage, where atomic hydrogen preferred the three-fold fcc sites. The binding energy of atomic hydrogen is observed to vary by as much as 0.7 eV due to Pd-Re interactions. The computed adsorption energies were found to be between -2.35 eV [for monolayer Pd-on-Re, i.e., Pd-ML/Re(0001)] and -3.05 eV [for Pd-33 Re-66/Pd(111)]. A d-band weighting scheme was developed to extend the Hammer-Norskov surface reactivity model [Surf. Sci. 343, 211 (1995)] to the analysis of bimetallic Pd-Re alloyed systems. The hydrogen chemisorption energies are correlated linearly to the surface d-band center, which is weighted appropriately by the d-band coupling matrix elements for Pd and Re. The farther the weighted d-band center is shifted below the Fermi energy, the weaker is the interaction of atomic hydrogen with the alloyed Pd-Re surface. (C) 2000 American Institute of Physics.
Original languageEnglish
JournalJournal of Chemical Physics
Volume112
Issue number12
Pages (from-to)5435-5439
ISSN0021-9606
DOIs
Publication statusPublished - 2000

Bibliographical note

Copyright (2000) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • SYSTEMS
  • METAL-SURFACES
  • DENSITY
  • ENERGY
  • REACTIVITY
  • ADSORPTION
  • CHEMICAL-PROPERTIES
  • MO(110)
  • FILMS
  • BIMETALLIC SURFACES

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