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Citation: Zeng Jian-Qing, Zhang Jing-Cheng, Zhong Bing. Monte Carlo Simulation of the Phase Transition and Self-oscillation in A+B₂ Surface Catalytic Reaction[J]. Acta Physico-Chimica Sinica, ;1998, 14(02): 103-108. doi: 10.3866/PKU.WHXB19980202 shu

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

1.
Guangzhou Institute of Chemistry,Chinese Academy of Sciences,Guangzhou 510650

Received Date: 17 March 1997
Available Online: 15 February 1998

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.
- Monte Carlo simulation,
- Surface catalytic reaction,
- Phase transition,
- Selfoscillation,
- Desorption,
- E-R mechanism
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Monte Carlo Simulation of the Phase Transition and Self-oscillation in A+B2 Surface Catalytic Reaction

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