Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces

Frank Abild-Pedersen, Jeffrey Philip Greeley, Felix Studt, Jan Rossmeisl, Ture Rønved Fronczek-Munter, Poul Georg Moses, Egill Skulason, Thomas Bligaard, Jens Kehlet Nørskov

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Abstract

Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.
Original languageEnglish
JournalPhysical Review Letters
Volume99
Issue number1
Pages (from-to)016105
ISSN0031-9007
DOIs
Publication statusPublished - 2007

Bibliographical note

Copyright 2007 American Physical Society

Keywords

  • CHEMISORPTION
  • DENSITY-FUNCTIONAL THEORY
  • ATOMS
  • HETEROGENEOUS CATALYSIS
  • BOND
  • SCIENCE

Cite this

Abild-Pedersen, F., Greeley, J. P., Studt, F., Rossmeisl, J., Fronczek-Munter, T. R., Moses, P. G., Skulason, E., Bligaard, T., & Nørskov, J. K. (2007). Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces. Physical Review Letters, 99(1), 016105. https://doi.org/10.1103/PhysRevLett.99.016105