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Title: First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surface

The pathway of H diffusion that will induce the migration of Pd atom is investigated by employing first principles calculations based on density functional theory to explain the origin of missing-row reconstruction of Pd(110).The calculated activation barrier and the H-induced reconstruction energy reveal that the long bridge-to-tetrahedral configuration is the energetically favored process for the initial stage of reconstruction phenomenon. While the H diffusion triggers the migration of Pd atom, it is the latter process that significantly contributes to the activated missing-row reconstruction of Pd(110). Nonetheless, the strong interaction between the diffusing H and the Pd atoms dictates the occurrence of reconstructed surface.
Authors:
 [1] ;  [1] ;  [2]
  1. Department of Applied Physics, Osaka University, Suita, Osaka 565-0871 (Japan)
  2. (Japan)
Publication Date:
OSTI Identifier:
22311302
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; DENSITY FUNCTIONAL METHOD; PALLADIUM 110; STRONG INTERACTIONS; SURFACES