高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (3): 440.

• 论文 • 上一篇    下一篇

Monte Carlo法模拟CO在Fe(100)表面的升温脱附

傅钢, 夏文生, 万惠霖, 张乾二   

  1. 厦门大学化学系、物理化学研究所、固体表面物理化学国家重点实验室, 厦门 361005
  • 收稿日期:1998-03-31 出版日期:1999-03-24 发布日期:1999-03-24
  • 通讯作者: 傅钢,男,24岁,硕士研究生.
  • 作者简介:傅钢,男,24岁,硕士研究生.
  • 基金资助:

    国家自然科学基金(批准号:29892166和29392006)资助课题

Monte Carlo Simulation of CO Desorption from Fe(100)

FU Gang, XIA Wen-Sheng, WAN Hui-Lin, ZHANG Qian-Er   

  1. Department of Chemistry, Institute of Physical Chemistry, State Key Laboratory for Physical Chemistry on Solid Surface, Xiamen University, Xiamen, 361005
  • Received:1998-03-31 Online:1999-03-24 Published:1999-03-24

摘要: 以类桥位的模型为基础,采用MonteCarlo算法,结合键级守恒-Morse势方法(BOC-MP),模拟了CO在Fe(100)表面上平躺式吸附,考虑了金属与吸附质(M-A)、吸附质与吸附质(A-A)之间的相互作用,以研究小分子在金属表面上的TPD谱图,分析了CO的解离过程和脱附过程对TPD谱图的影响,结果表明,理论模拟与实验相符.

关键词: Monte Carlo算法, 键级守恒-Morse势, 平躺式吸附

Abstract: On the basis of bridgelike model, temperatureprogrammed desorption(TPD) spectrum for CO parallel adsorption on Fe(100) surfaces is simulated by Monte Carlo method, which is combined with bondorder conservation Morse potential(BOCMP) approach. The surface reaction process and metaladsorbate(MA) and adsorbateadsorbate(AA) interactions were considered in this simulation. The results are agreement with those observed experimentally. In addition, the effect of CO dissociation and desorption on TPD spectra is also discussed.

Key words: Monte Carlo arithmetic, Bond order conservation Morse potential(BOCMP), Parallel adsorption

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