化学学报 ›› 1989, Vol. 47 ›› Issue (6): 519-523.    下一篇

研究论文

气固表面多原子分子振动能量传递过程的新模拟法

袁伟   

  1. 北京化工学院应用化学系
  • 发布日期:1989-06-15

A new method for simulating the vibrational energy transfer process of multi-atomic molecules at solid surfaces

YUAN WEI   

  • Published:1989-06-15

本文对气固表面分子相互作用过程进行了新的考察, 能量传递效率随温度上升而降低是分子能量分布转变的自然结果, 催化作用的起因是深的解吸位阱的存在, 振动能量调节系数的数值可以大于1。新处理法在定性和定量方面都是成功的。

关键词: 催化, 反应动力学, 吸附, 表面化学, 活化能, 矩阵, 能量分布, 碰撞几率法

A new procedure for studying the energy transfer process at gas-solid surfaces is proposed. According to this approach, the energy distribution mode of mols. at solid surface changes from 2-dimensional Maxwell to Boltzmann depending on surface coverage. At low coverage, the reaction probability can be expressed as exp[-(E0 - Ed)/kT] and at high coverage its expression is 騡exp(-E/kT)dE (limits E0 to ?/?gexp(-E/kT)dE (limits Ed to ?. Both chem. and catalytic reactions can be simulated theor. by this unique theory. The new method has proved quite satisfactory for many examples selected from the literature. A discussion and explanation are also given on the efficiency of energy transfer, the nature of catalysis, and the definition of the accommodation coefficients-

Key words: CATALYSIS, REACTION KINETICS, ADSORPTION, SURFACE CHEMISTRY, ACTIVATION ENERGY, MATRICES, ENERGY DISTRIBUTION, COLLISION PROBABILITY METHOD

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