Role of nonlocal exchange correlation in activated adsorption

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Abstract

The barrier for dissociative adsorption of H-2 on Al(110) has been calculated within the generalized gradient approximation. A pronounced increase of the barrier height is found compared with what is calculated in the local density approximation (LDA). The apparent LDA underestimation of the barrier height is shown to be intimately linked with the LDA underbinding of core electrons and we suggest it to be a general phenomenon not limited to the particular nonlocal exchange-correlation approximation used or the particular system studied.
Original languageEnglish
JournalPhysical Review Letters
Volume70
Issue number25
Pages (from-to)3971-3974
ISSN0031-9007
DOIs
Publication statusPublished - 1993

Bibliographical note

Copyright (1993) by the American Physical Society.

Keywords

  • METAL-SURFACES
  • APPROXIMATION
  • HELIUM

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