First-principles studies of the v7×v7R19.1° structure of sulfur on the Pd(1 1 1) surface
Density functional theory is used to investigate the v7×v7R19.1° structure of sulfur on the Pd(111) surface. Among the different models that were considered, the densely packed mixed sulfur-metal overlayer structure proposed by Liu et al. [W. Liu, K.A.R. Mitchell, W. Berndt, Surf. Sci. 393 (1997) L119] was found to be the most energetically favorable. This model consists of arrangement of Pd triangles and pentagons on top of Pd(111) with the sulfur atoms at 3/7 monolayer coverage. The dominant mechanism for sulfur interaction with Pd in the overlayer region is the rehybridization of sulfur 3p and metal 4d bands. Simulated scanning tunneling microscopy image for this structure shows some similarity with that obtained from experiment. Our study confirms that surface sulfide with no structural resemblance to its bulk counterparts can form on Pd(111).
- Research Organization:
- National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
- Sponsoring Organization:
- USDOE - Office of Fossil Energy (FE)
- DOE Contract Number:
- None cited
- OSTI ID:
- 923660
- Report Number(s):
- DOE/NETL-IR-2008-028; TRN: US200804%%1333
- Journal Information:
- Surface Science, Vol. 601, Issue 21; ISSN 0039-6028
- Publisher:
- Elsevier B.V.
- Country of Publication:
- United States
- Language:
- English
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