物理化学学报 >> 1997, Vol. 13 >> Issue (02): 183-187.doi: 10.3866/PKU.WHXB19970216

研究简报 上一篇    下一篇

表面扩散对CO氧化反应一级相变点的影响:蒙特卡罗模拟

曾健青,张镜澄,郭向云,钟炳   

  1. 中国科学院广州化学研究所,广州 510650|中国科学院山西煤炭化学研究所,太原 030001
  • 收稿日期:1996-08-19 修回日期:1996-11-12 发布日期:1997-02-15
  • 通讯作者: 曾健青

The Influence of Diffusion on the First Order Phase Transition Point of CO Oxidation:Monte Carlo Simulation

Zeng Jian-Qing,Zhang Jing-Cheng,Guo Xiang-Yun,Zhong Bing   

  1. Guangzhou Institute of Chemistry,Chinese Academy of Sciences,Guangzhou 510650|Institute of Coal Chemistry,Chinese Academy of Sciences,Taiyuan 030001
  • Received:1996-08-19 Revised:1996-11-12 Published:1997-02-15
  • Contact: Zeng Jian-Qing

关键词: 蒙特卡罗方法, CO氧化, 表面扩散, 相变点

Abstract:

The influence of adsorbed CO diffusion on the first order phase transition point (y2)of CO oxidation based on Langmuir-Hinshelwood mechanism was studied in detail by Monte Carlo simulation. It was found that CO diffusion increased the value of the first order phase transition point(y2) and when the ratio(k) of diffusion probability of adsorbed CO to adsorption probability of CO is 100, y2 is equal to 0.642. The correlated y2 value is in good agreement with the theoretical result(0.65) obtained by Mai when k approaches to infinity large.

Key words: Monte Carlo method, CO oxidation, Diffusion on surface, Phase transition point