高等学校化学学报

高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (6): 843.

• 论文 • 上一篇    下一篇

CO在Ni(100)面吸附模式的研究

陈树滋, 查昆薇   

  1. 四川大学化学系, 成都, 610064
  • 收稿日期:1991-05-07 出版日期:1992-06-24 发布日期:1992-06-24
  • 通讯作者: 陈树滋

Studies on the Adsorption Model of CO on Ni(100) Surface

CHEN Shu-zi, ZHA Kun-wei   

  1. Department of Chemistry, Sichuan Universty, Chengdu, 610064
  • Received:1991-05-07 Online:1992-06-24 Published:1992-06-24

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关键词: CO/Ni(100)吸附, 吸附模式, LEPS势能面

Abstract: The adsorption models of COon the surface of Ni(100) under different conditions were calculated by an improved LEPSmethod.The calculation results show that when COis parallely approaching to the Ni(100) surface with CObond, the adsorption of dissociated atoms Cand Owill occur at the best position of two diagonal by adjacent 5CNat a distance of 1.325 a.u.from the surface and an energy barrier of 2.5 eVmust be overcome.If C-Obond is vertically approaching to the Ni(100) surface, there is a molecular adsorption and the best adsorp-tive position is 5CN.

Key words: Adsorption of CO on Ni(100), Adsorptive model, LEPS potential energy surface

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