高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (1): 118.

• 研究论文 • 上一篇    下一篇

Monte Carlo模拟表面上吸附态物种的迁移对反应行为的影响

张小岗1, 韩布兴1, 李永旺2, 钟炳2, 彭少逸2   

  1. 1. 中国科学院化学研究所, 北京100080;
    2. 中国科学院山西煤炭化学研究所, 煤转化国家重点实验室, 太原 030001
  • 收稿日期:2000-02-22 出版日期:2001-01-24 发布日期:2001-01-24
  • 通讯作者: 李永旺(1963年出生),男,研究员,博士生导师,从事催化设计和化学工程计算.
  • 基金资助:

    国家自然科学基金(批准号:29633020);中国科学院重点基础项目资助

Monte Carlo Simulation of Diffusion of Adsorption Species on Heterogeneous Surface

ZHANG Xiao-Gang1, HAN Bu-Xing1, LI Yong-Wang2, ZHONG Bing2, PENG Shao-Yi2   

  1. 1. Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China;
    2. The State Key Laboratory Coal Conversion, Shanxi Instituteof Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
  • Received:2000-02-22 Online:2001-01-24 Published:2001-01-24

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被引次数

2

摘要： 用MonteCarlo方法研究了非均相催化剂表面吸附态氢原子的迁移对催化反应活性的影响,模拟结果表明,吸附态氢原子扩散很慢时,表面活性位很快被氢原子饱和,转换频率TOF增大到一定程度时很快下降;而当表面吸附态氢原子的扩散速率达到足够大的程度时,TOF将不再受氢原子扩散的影响.

关键词: Monte Carlo模拟, 表面扩散, 转换频率

Abstract: Monte Carlo method was used to study the effect of diffusion of adsorbed hydrogen atoms on the methanol synthesis reaction behavior under a supercritical condition. The lattice model was employed to describe the surface processes, which included adsorption of reactants, surface reaction, surface diffusion of adsorbed species and re-adsorption of the product. The model converted Monte Carlo steps to the real time according to Botzzman equation. The results indicated that when the adsorbed hydrogen atoms diffused slowly, the active sites reached saturation and the turnover frequency (TOF) declined quickly. The magnitude of TOFwas not influenced by the diffusion rate of adsorbed hydrogen atoms when it reached an enough high value.

Key words: Monte Carlo simulation, Surface diffusion, Turnover frequency

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