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Acta Chimica Sinica ›› 2009, Vol. 67 ›› Issue (16): 1859-1864. Previous Articles     Next Articles

Original Articles

Ag2-

唐典勇*,a 胡建平a 张元勤a 胡常伟b

  

  1. (a乐山师范学院化学与生命科学学院 乐山 614000)
    (b四川大学化学学院 成都 610064)

  • 投稿日期:2008-09-27 修回日期:2009-02-08 发布日期:2009-08-28
  • 通讯作者: 唐典勇

Theoretical Study on Mechanism of CO Oxidation Catalyzed by Ag2-

Tang, Dianyong *,a Hu, Jianping a Zhang, Yuanqin a Hu, Changwei b   

  1. (a College of Chemistry and Life Science, Leshan Teacher’s College, Leshan 614000)
    (b College of Chemistry, Sichuan University, Chengdu 610064)
  • Received:2008-09-27 Revised:2009-02-08 Published:2009-08-28
  • Contact: Tang, Dianyong

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The mechanism of -catalyzed CO oxidation was investigated at the level of B3LYP theory. The computational results indicate that the absorption energy of O2 on is close to that of O2 on , while the absorption of CO on is stronger than that of CO on . There are four reaction pathways for CO oxidation catalyzed by . The most feasible pathway is the CO insertion into the Ag—O bond of to produce an intermediate [Ag—AgC(O—O)O]－, and then the intermediate [Ag—AgC(O—O)O]－ decomposes into product CO2 and , or another CO molecule attacks [Ag—AgC(O—O)O]－ to form two CO2 molecules and anion. The most difficult pathway is the di-silver carbonate intermediate pathway, which needs to overcome a total energy barrier of about 0.24 eV. Since for gold, the carbonate-like intermediate pathway requires an activation barrier of 0.61 eV, silver proves to be a better catalyst than gold.

Key words: Ag cluster anion, CO oxidation, mechanism, density functional theory