Local Chemical Reactivity of a Metal Alloy Surface

Bjørk Hammer, Matthias Scheffler

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Abstract

The chemical reactivity of a metal alloy surface is studied by density functional theory investigating the interaction of H2 with NiAl(110). The energy barrier for H2 dissociation is largely different over the Al and Ni sites without, however, reflecting the barriers over the single component metal surfaces. This local chemical behavior is due to the covalent nature of the ( H2 σg)-(Ni 3dz2) and ( H2 σu*)-(Ni 3dxz) interactions. Thus, it cannot be described in terms of the Harris-Andersson model (i.e., Pauli repulsion and its weakening by empty d states).
Original languageEnglish
JournalPhysical Review Letters
Volume74
Issue number17
Pages (from-to)3487-3490
ISSN0031-9007
DOIs
Publication statusPublished - 1995

Bibliographical note

Copyright (1995) by the American Physical Society.

Keywords

  • EXCHANGE
  • H-2
  • DISSOCIATION
  • ADSORPTION

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