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

Miao Zhou; Aihua Zhang; Zhenxiang Dai; Chun Zhang; Yuan Ping Feng

doi:10.1063/1.3427246

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

Miao Zhou^*
, Aihua Zhang
, Zhenxiang Dai
, Chun Zhang
, Yuan Ping Feng

^*此作品的通讯作者

National University of Singapore

科研成果: 期刊稿件 › 文章 › 同行评审

162 引用（Scopus）

摘要

We report an investigation on CO oxidation catalyzed by Au₈ or Pt₄ 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 Au₈ (Pt₄) 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).

源语言	英语
文章编号	194704
期刊	Journal of Chemical Physics
卷	132
期	19
DOI	https://doi.org/10.1063/1.3427246
出版状态	已出版 - 21 5月 2010
已对外发布	是

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abstract = "We report an investigation on CO oxidation catalyzed by Au8 or Pt4 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 Au8 (Pt4) 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).",

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AU - Zhou, Miao

AU - Zhang, Aihua

AU - Dai, Zhenxiang

AU - Zhang, Chun

AU - Feng, Yuan Ping

PY - 2010/5/21

Y1 - 2010/5/21

N2 - We report an investigation on CO oxidation catalyzed by Au8 or Pt4 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 Au8 (Pt4) 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).

AB - We report an investigation on CO oxidation catalyzed by Au8 or Pt4 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 Au8 (Pt4) 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).

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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M1 - 194704

ER -

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

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