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Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (6): 489-495. Previous Articles     Next Articles

氧分子在Pt低指数面上的吸附和解离

董晨初，王泽新*，刁兆玉   

  1. (1山东师范大学化学系 济南 250014)
    (2滨州学院化学与化工系 滨州 256600)
  • 投稿日期:2005-06-30 修回日期:2005-11-20 发布日期:2006-03-28
  • 通讯作者: 王泽新

Adsorption and Dissociation of O2 on Pt Low Index Surfaces

DONG Chen-Chu, WANG Ze-Xin*, DIAO Zhao-Yu   

  1. (1 Department of Chemistry, Shandong Normal University, Jinan 250014)
    (2 Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou 256600)
  • Received:2005-06-30 Revised:2005-11-20 Published:2006-03-28
  • Contact: WANG Ze-Xin

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The extended London-Enyring-Polanyi-Sato (LEPS) of O2-Pt single crystal plane systems was constructed by means of the 5-parameter Morse potential (5-MP). Both adsorption and dissociation of O2 on Pt low index surfaces mainly including (111) and (110) reconstruction surfaces were investigated with extended LEPS in detail. All critical characteristics of the system obtained, such as adsorption geometry, binding energy, eigenvalues for vibration, etc., were in good agreement with the experimental results. Our calculated results suggested that the dissociation of O2 on Pt(111) surface should be difficult and superoxo-like state would exist likely. Meanwhile, the concepts of the molecular dissociation limit and the surface dissociation distance were used to analyze the dissociation mechanism of O2 on Pt(111) surface. Moreover, the vibration frequencies of 860, 930 and 1250 cm－1 produced by O2 adsorbed on Pt(110) reconstruction surface were assigned logically on the basis of the properties of the molecular fingerprint.

Key words: 5-parameter Morse potential, extended London-Enyring-Polanyi-Sato, adsorption, dissociation, fingerprint property