Related Experiment Video
Updated: Aug 8, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Study of oscillations and pattern formation in the NO + CO reaction on Pt(100) surfaces through dynamic Monte Carlo
1Departamento de Química, Universidad Autónoma Metropolitana, Iztapalapa, P.O. Box 55-534, México D. F., México.
Abstract:
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 N(2) 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.
Related Concept Videos
Oscillations about an Equilibrium Position
Reaction Mechanisms: The Steady-State Approximation
Modeling with Differential Equations
Typical Model Studies
Cyclic Processes And Isolated Systems
In the case of a non-isolated system, the change in the internal energy is zero only if the process is cyclic. A thermodynamic process is considered cyclic if the system undergoes a series of changes and returns to its initial state.
Consider a cyclic process that returns to its initial state, undergoing a four-step process. The heat transfer along each path...
Damped Oscillations
Although friction and other non-conservative...
