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Greatly enhanced adsorption and catalytic activity of Au and Pt clusters on defective graphene.

Miao M Zhou, Aihua A Zhang, Zhenxiang Z Dai, Chun C Zhang, and Yuan Ping YP Feng

J Chem Phys 132(19):194704 (2010) PMID 20499981

We report an investigation on CO oxidation catalyzed by Au(8) or Pt(4) clusters on defective graphene using first-principles approach based on density functional theory. The simplest single-carbon-vacancy defect on graphene was found to play an essential role in the catalyzed chemical reaction of CO oxidation. When supported on a defect-free graphene sheet, the reaction barrier of CO oxidation catalyzed by Au(8) (Pt(4)) clusters was estimated to be around 3.0 eV (0.5 eV), and when adsorbed on defective graphene, the reaction barrier was greatly reduced to around 0.2 eV (0.13 eV).

DOI: 10.1063/1.3427246
Version: za2963e q8za6 q8zb3 q8zc8 q8zd1 q8zeb q8zf2 q8zg0

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