Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 3, Pages 2268-2273Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01761g
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Funding
- EU-FP7 INCAS project
- Netherlands Organization for Scientific Research (NWO)
- Deutsche Forschungsgemeinschaft (DFG)
- European Research Council through the ERC-Starting Grant THEOFUN [259608]
- European Research Council (ERC) [259608] Funding Source: European Research Council (ERC)
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Using density functional theory (DFT) and thermodynamic considerations we study the shape and stability of Pd nanoparticles in oxygen-lean and oxygen-rich atmospheres. We find that at very high oxygen coverage cubes exposing (100) faces will form, which are stabilized due to the formation of a O/(root 5 x root 5) R27 degrees overlayer. The shape of oxygen-covered Pd and Pt nanoparticles is compared in this study.
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