Journal
SCIENCE CHINA-CHEMISTRY
Volume 58, Issue 1, Pages 156-161Publisher
SCIENCE PRESS
DOI: 10.1007/s11426-014-5255-z
Keywords
H adsorption; subsurface adsorption; site preference; Pd(100); DFT
Categories
Funding
- National Nature Science Foundation of China [21131005, 20925103, 21373167, 21033006, 21133004, 21333008]
- Fundamental Research Funds of Central Universities
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Spin-polarized density functional theory (DFT) calculations are carried out to determine the site preference of H adsorption on Pd(100) surface and subsurface. We carefully scrutinize the energy difference between different patterns at theta=0.50 ML and confirm the LEED observation that surface adsorption can form c(2x2) ordering structure. On the contrary, we disclose that p(2x1) structure become more favorable than c(2x2) for subsurface adsorption. These site preferences are rationalized via an analysis of the layer and orbital resolved density of states. Furthermore, we propose that the interstitial charge as a key factor determining the preferred H adsorbed site.
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