title: Greatly enhanced adsorption and catalytic activity of Au and Pt clusters on defective graphene.
abstract: 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).
authors.affiliation: Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore.
authors.forename: Miao
authors.initials: M
authors.lastname: Zhou
authors.forename: Aihua
authors.initials: A
authors.lastname: Zhang
authors.forename: Zhenxiang
authors.initials: Z
authors.lastname: Dai
authors.forename: Chun
authors.initials: C
authors.lastname: Zhang
authors.forename: Yuan Ping
authors.initials: YP
authors.lastname: Feng
mesh_terms: D000327:Adsorption; D002248:Carbon Monoxide / Q000737:chemistry; D002384:Catalysis; D006046:Gold / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D010084:Oxidation-Reduction; D010984:Platinum / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D010984:Platinum; D006046:Gold; D006108:Graphite; D002248:Carbon Monoxide