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• W2039797788 abstract "Our recently developed mathematical model for the description of the NO+H2/Pt(100)-(1×1) reaction [J. Chem. Phys. 108 (1998) 3740] is extended to include the adsorbate-induced (1×1)⇔hex phase transition of a Pt(100) surface. Under certain pressure and temperature conditions, the phase transition is of critical importance for the kinetics of the reaction, since the two phases exhibit strongly different catalytic activity. The model successfully reproduces the experimentally observed non-linear phenomena: rate hysteresis during a heat–cool cycle and oscillatory behaviour, including periodic and chaotic oscillations. In agreement with experiment, rate oscillations occur in the vicinity of the hex⇒(1×1) phase transition as the hex-reconstructed surface is cooled down in a NO+H2 atmosphere. At relatively high temperatures, oscillations take place on a largely hex-reconstructed surface. Decreasing the temperature causes an increase in the adsorbate coverage and, as a result, an increase in the fraction of the (1×1) phase. At relatively low temperatures, oscillations take place on a surface that is completely in the (1×1) structure. Thus, the simulation results show that the (1×1)⇔hex surface phase transition of Pt(100) is not essential for producing oscillatory behaviour, even if oscillations may proceed on a largely hex-reconstructed surface. The requirement of vacant sites for NO dissociation on Pt(100)-(1×1) is the most important step in the oscillation mechanism for the NO+H2/Pt(100) system." @default.
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• W2039797788 date "1998-12-01" @default.
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• W2039797788 title "Simulation of oscillatory behaviour in the NO+H2 reaction on a partially reconstructed Pt(100) surface" @default.
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• W2039797788 doi "https://doi.org/10.1016/s0039-6028(98)00727-4" @default.
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