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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Front waves in the NO+NH3 reaction on Pt{100}
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Front waves in the NO+NH3 reaction on Pt{100}

机译：Pt {100}上NO + NH3反应中的前波

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摘要

In the present work, we spatially extended a brand new kinetic mechanism of the NO + NH3 reaction on Pt{100} to simulate the experimentally observed spatiotemporal traveling waves. The kinetic mechanism developed by Irurzun, Mola, and Imbihl (IMI model) improves the former model developed by Lombardo, Fink, and Imbihl (LFI model) by replacing several elementary steps to take into account experimental evidence published since the LFI model appeared. The IMI model achieves a better agreement with the experimentally observed dependence of the oscillation period on temperature. In the present work, the IMI model is extended by considering Fickean diffusion and coupling via the gas phase. Traveling waves propagating across the surface are obtained at realistic values of temperature and partial pressure. A transition from amplitude to phase waves is observed, induced either by temperature or by the gas global coupling strength. The traveling waves simulated in the present work are not associated with fixed defects, in agreement with experimental evidence of spiral centers capable of moving on the surface. Also, the IMI model adequately predicts the presence of macroscopic oscillations in the partial pressures of the reactants coexisting with front wave patterns on the surface.
机译：在本工作中，我们在空间上扩展了Pt {100}上NO + NH3反应的全新动力学机制，以模拟实验观察到的时空行波。 Irurzun，Mola和Imbihl（IMI模型）开发的动力学机制通过替换几个基本步骤，以考虑自LFI模型出现以来发表的实验证据，改进了Lombardo，Fink和Imbihl（LFI模型）开发的前一个模型。 IMI模型与实验观察到的振荡周期对温度的依赖性更好地达成了一致。在目前的工作中，通过考虑Fickean扩散和通过气相耦合来扩展IMI模型。在实际温度和分压值下，可以获得在整个表面传播的行波。观察到由温度或气体整体耦合强度引起的从振幅波到相位波的过渡。在本工作中模拟的行波与固定缺陷无关，这与螺旋中心能够在表面上移动的实验证据一致。同样，IMI模型可以充分预测与表面前波模式共存的反应物分压中宏观振荡的存在。

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