Dissociation path for H2 on Al(110)

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Abstract

The minimum energy path is calculated for an H2 molecule dissociating on an Al(110) surface within local density functional theory. The properties of the potential energy surface along the five H2 ionic coordinates perpendicular to the reaction path are also determined and shown to be essential for an understanding of the dissociation dynamics.
Original languageEnglish
JournalPhysical Review Letters
Volume69
Issue number13
Pages (from-to)1971-1974
ISSN0031-9007
DOIs
Publication statusPublished - 1992

Bibliographical note

Copyright (1992) by the American Physical Society.

Keywords

  • SYSTEMS
  • METAL-SURFACES
  • STATE
  • H-2
  • MOLECULE-SURFACE INTERACTIONS
  • COPPER
  • HYDROGEN
  • ADSORPTION
  • DYNAMICS
  • PSEUDOPOTENTIALS

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