Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 7, Pages 2268-2272Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp44252c
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Funding
- Chinese Scholarship Council
- NSFC [21021002]
- National Computing Facilities (NCF) [SH-170-11]
- National Research School Combination Catalysis
- Bundesministerium fur Bildung und Forschung (BMBF)
- Deutsche Forschungsgemeinschaft (DFG)
- European Union (ERC-Starting) [THEOFUN]
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Using density functional theory (DFT) and thermodynamic considerations we studied the equilibrium shape of Pt nanoparticles (NPs) under electrochemical conditions. We found that at very high oxygen coverage, obtained at high electrode potentials, the experimentally-observed tetrahexahedral (THH) NPs consist of high-index (520) faces. Since high-index surfaces often show higher (electro-)chemical activity in comparison to their close-packed counterparts, the THH NPs can be promising candidates for various (electro-) catalytic applications.
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