高等学校化学学报

高等学校化学学报 ›› 1987, Vol. 8 ›› Issue (11): 1004.

• 论文 • 上一篇    下一篇

过渡金属Ni(Ⅲ)面和Cu(Ⅲ)面吸附乙烯的理论研究

于恒泰1, 袁维富1, 高国荣2   

  1. 1. 吉林大学理论化学研究所;
    2. 吉林大学电子科学系系
  • 收稿日期:1986-05-05 出版日期:1987-11-24 发布日期:1987-11-24

A Theoretical Study of Ethylene Adsorption on Transition Metal Ni(Ⅲ) Surfaces and Cu(Ⅲ) Surfaces

Yu Hengtai1, Yuan Weifu1, Gao Guorong2   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun;
    2. Department of semiconductor, Jilin University, Changchun
  • Received:1986-05-05 Online:1987-11-24 Published:1987-11-24

PDF (PC)

被引次数

8

摘要： 用EHMO方法计算Ni(111)面和Cu(111)面吸附乙烯分子的几何构型、键连能和活化能。结果表明,Ni吸附的稳定构型为C-C,键长l=1.60、C-C键与金属面距离h=1.80Å,HCH面向上弯曲角θ=30°;Cu吸附的h=1.70Å,l=1.94Å,θ=60°。两个体系的键连能分别为260.8和89.5kJ/mol。讨论了键连能差异并用MO自然相关法解释了不同吸附能力。

Abstract: The stable geometries, the bonding energies and the activation energies are calculated for ethylene adsorption on transition metal Ni(111) and Cu(111) surfaces by using EHMO method. The results show that the C-Cbond length, 1 = 1.60Å, the perpendicular distance between the C-Cbond and the metal surface, h = 1.80Å and the bend up angle of the plane HCH, θ=30° for the Ni adsorption) and l= 1.94Å,h=1.70Å and θ=60° for the Cu adsorption. The corresponding bonding energies for two systems are 62.1 and 21.3 kcal/mol, respectively. These results are consistent with the experimental fact. The origins of the different bonding energies are discussed and the origins of the different values for the activition energies are explained by molecular orbital natural correlation.

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