Journal
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
Volume 14, Issue 9, Pages 7117-7124Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jnn.2014.8663
Keywords
The First-Principles; Pt Catalyst; Ge-Doped Graphene; CO Oxidation
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Funding
- National Natural Science Foundation of China [11174070, 11247012]
- Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China [104200510014]
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The geometry, electronic structure and catalytic properties of the anchored Pt atom on the Ge-doped graphene (Pt/Ge-graphene) substrates are investigated using the first-principles computations. It is found that Ge atoms can form strong covalent bonds with the carbon atoms at the vacancy site on the defective graphene. The Ge-graphene as substrate can effectively anchored Pt atoms and form supported Pt catalyst, which exhibits good catalytic activity for CO oxidation with a two-step route, starting with the Langmuir-Hinshelwood (LH) reaction followed by the Eley-Rideal (ER) reaction. The Ge dopant in graphene plays a vital role in enhancing the substrate-adsorbate interaction through facilitating the charge redistribution at their interfaces. The Ge-graphene can be used as the reactive support to control the stability and activity of the Pt catalysts. This work provides valuable guidance on fabricating carbon-based catalysts for CO oxidation, and validates the reactivity of single-atom catalyst for designing atomic-scale catalysts.
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