First principles investigation of the initial stage of H-induced missing-row reconstruction of Pd(110) surface
Journal Article
·
· Journal of Chemical Physics
- Department of Applied Physics, Osaka University, Suita, Osaka 565-0871 (Japan)
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.
- OSTI ID:
- 22311302
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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