Study of Oscillations and Pattern Formation in the NO + CO Reaction on Pt(100) Surfaces through Dynamic Monte Carlo Simulation:  Toward a Realistic Model

• Published in: The journal of physical chemistry. B 2006-05, Vol.110 (19), p.9499-9510
• Main Authors: Alas, S. J, Zgrablich, G
• Format: Article
• Language: English
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp060793x

Oscillations and pattern formation driven by a surface reconstruction are studied for the catalytic reduction of NO by CO on Pt(100) single-crystal surfaces through dynamic Monte Carlo simulations at low pressure and relatively high temperatures conditions. This study incorporates recent experimental evidence obtained for the same reaction on a Rh(111) surface, which modifies the reaction scheme used in previous approaches. The main consequence of such experimental evidence is that the production of N2 occurs through two parallel mechanisms:  (a) the classical N + N recombination step; (b) the formation and subsequent decay of an (N−NO)* intermediate species as the fastest pathway. Moreover, different factors influencing the NO dissociation rate, the key step in the whole reaction, such as the availability of neighboring vacant sites, the formation of N-islands, and the presence of other NO and CO adsorbed species in the neighborhood, are also taken into account and their effects discussed. Sustained, modulated, irregular, and damped oscillations are observed in our analysis as well as the formation of cellular structures and turbulent patterns. The effect and the importance of each elementary reaction step on the behavior of the system are discussed.