物理化学学报 >> 2004, Vol. 20 >> Issue (02): 144-148.doi: 10.3866/PKU.WHXB20040207

研究论文 上一篇    下一篇

CO吸附在过渡金属铂表面的微观动力学研究

贾红英;王泽新   

  1. 山东师范大学化学化工与材料科学学院,济南 250014
  • 收稿日期:2003-06-18 修回日期:2003-09-26 发布日期:2004-02-15
  • 通讯作者: 王泽新 E-mail:wangzexin@sdnu.edu.cn

Study of Microdynamics for CO Adsorbing on Pt Low-index Surfaces

Jia Hong-Ying;Wang Ze-Xin   

  1. College of Chemistry and Material Science, Shandong Normal University, Jinan 250014
  • Received:2003-06-18 Revised:2003-09-26 Published:2004-02-15
  • Contact: Wang Ze-Xin E-mail:wangzexin@sdnu.edu.cn

摘要: 建立了处理双原子分子-表面相互作用的推广的LEPS势.借助推广的LEPS势,系统研究了一氧化碳分子在铂低指数表面吸附的动力学特性,重现了低指数表面的分子吸附热、吸附几何及本征振动等实验数据;鉴定了某些不合理的文献信息,预测了实验尚未探测到的重要信息:预测到Pt(100)表面四重洞位的C-O伸缩振动频率为1 962.60 cm-1;预测到Pt(110)表面吸附态的C-O及C-Pt键长分别为115.1、147 pm.

关键词: 推广的LEPS势, 吸附, 过渡金属, 低指数表面

Abstract: On the basis of 5-MP semiempirical method used to deal with the interaction between atoms and metal surfaces, an extended LEPS potential between CO and Pt surface has been constructed. The adsorption mechanism of CO on three Pt low-index surfaces was investigated by the extended LEPS potential. We reproduce well the experimental data of the adsorption sites, the adsorption geometry, the binding energy and the eigenvibration for CO on Pt surfaces. We also evaluate some unreasonable experimental data in the literatures and predict the following important information that has not been observed: on Pt (100),an 1 962.60 cm-1 frequency in fourfold hollow site; and on Pt (110),the C-O and Pt-C distances as 115.1,147 pm, respectively have been predicted.

Key words: The extended LEPS potential, Adsorption, Transition metal, Low-index surfaces