Monte Carlo模拟Pt表面催化氧化A+B→0反应

Monte Carlo simulation on catalytic oxidation A+B→0 reaction on Pt surface

对Pt(100)重构表面上的A+B→0反应模型进行Monte Carlo模拟,考察了反应物的脱附和重构表面的诱导相变两个因素对反应的影响,模拟结果更符合实验.当反应物A的吸附率PA<0.51时,脱附降低了反应速率;但当PA>0.51时,脱附却增加了反应速率,因此反应物的脱附使反应范围加宽.重构表面的诱导相变只影响PA很小时的反应:它降低反应物A的浓度CA,但使反应加快,这使得CA随PA从0开始连续增加.

The A＋ B→0 reaction model with a surface reconstruction was simulated by Monte Carlo method. Thc influence of desorption of reactant and induced surface phase transition on the reaction was investigated. The simulation results were in agreement with the experimental observations. The desorption of reactant A decreases the reaction at small adsorption rates of reactant A, i.e. PA〈0.51. But it increases the reaction at high adsorption rates PA〉0.51, which widens the reaction region. The induced surface phase transition only influenced the reaction at very small adsorption rates PA： it decreased the concentration CA of reactant A, but accelerated the reaction, rcsulting in a continuous increment of CA from 0 with the increase of PA.