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

Cite this

Hammer, Bjørk ; Scheffler, Matthias. / Local Chemical Reactivity of a Metal Alloy Surface. In: Physical Review Letters. 1995 ; Vol. 74, No. 17. pp. 3487-3490.
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Local Chemical Reactivity of a Metal Alloy Surface. / Hammer, Bjørk; Scheffler, Matthias.

In: Physical Review Letters, Vol. 74, No. 17, 1995, p. 3487-3490.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Local Chemical Reactivity of a Metal Alloy Surface

AU - Hammer, Bjørk

AU - Scheffler, Matthias

N1 - Copyright (1995) by the American Physical Society.

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Y1 - 1995

N2 - 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).

AB - 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).

KW - EXCHANGE

KW - H-2

KW - DISSOCIATION

KW - ADSORPTION

U2 - 10.1103/PhysRevLett.74.3487

DO - 10.1103/PhysRevLett.74.3487

M3 - Journal article

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JO - Physical Review Letters

JF - Physical Review Letters

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