Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (02): 103-108.doi: 10.3866/PKU.WHXB19980202

• ARTICLE • Previous Articles     Next Articles

Monte Carlo Simulation of the Phase Transition and Self-oscillation in A+B2 Surface Catalytic Reaction

Zeng Jian-Qing, Zhang Jing-Cheng, Zhong Bing   

  1. Guangzhou Institute of Chemistry,Chinese Academy of Sciences,Guangzhou 510650|The State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chinese Academy of Sciences,Taiyuan 030001
  • Received:1997-03-17 Revised:1997-07-28 Published:1998-02-15
  • Contact: Zeng Jian-Qing


The influences of A desorption and E-R mechanism on the phase transitions and self-oscillations in the irreversible catalytic oxidation reaction of A + 1/2 B2 → AB were studied in detail by Monte Carlo simulation. It was found that (1) the first order phase point observed in ZGB model disappears when A desorption is considered; (2) the second order phase transition point observed in ZGB model disappears when E-R mechanism concerned with A(g) and adsorbed B atom is considered; (3) there is no phase transitions in the reaction when both A desorption and E-R mechanism are considered; (4) there is obvious rate oscillation in the neighbourhood of the second order phase transition point of ZGB model, but only noise at other positions of A partial pressure, so there are no oscillations when E-R mechanism is considered or both E-R mechanism and A desorption are considered in our extended model.

Key words: Monte Carlo simulation, Surface catalytic reaction, Phase transition, Selfoscillation, Desorption, E-R mechanism