The effect of inactive impurities on a surface in NO–CO reaction: A Monte Carlo simulation

Partial oxidation of methane on a nickel catalyst: Kinetic Monte-Carlo simulation study

“…13 and 14, the discontinuous transition is softened with the addition of impurities and further converts into a continuous transition. This phenomenon has also been observed previously by Hoenicke and Figueiredo (2000) and Lorenz et al (2002) in the CO-O 2 reaction and Ahmad et al (2007) in the NO-CO reaction. It should be noted that the effect of impurities in CPOx has not been studied before.…”

“…This conversion of a discontinuous phase transition to a continuous one is important because in the discontinuous phase transition, the fluctuations in operating conditions may lead the system into the C* poisoning region and the system cannot come back to the reactive region. However, for continuous phase transitions, the reaction is sustained and the system can re-enter into the steady reactive state if the atmosphere is returned (Ahmad et al, 2007). Fig.…”

Surface science studies of selective catalytic reduction of NO: Progress in the last ten years

“…Ahmad and Baloch studied the effect of inactive impurities on a surface in the NO-CO reaction [82], focusing on Monte Carlo simulations of interaction among the reacting species in the NO-CO reaction on a metal catalyst surface (the metal is not defined) that proceeds according to the Langmuir-Hinshelwood thermal mechanism. It was found that this complex system exhibits irreversible phase transitions between active states with sustained reaction and poisoned states without reaction.…”

“…These studies also play an important role in understanding the NO-CO reaction on metal crystal surfaces. In the past decade, nearly fifty percent of the publications dealing with the NO-CO reaction focus on theoretical modeling or a combination of theoretical modeling with experimental measurements [33,35,36,38,47,56,58,63,[82][83][84][85][86][87][88].…”

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

“…NO-related chemistries have also served as prototypes for the assessment of KMC modeling techniques, and are of practical significance because of environmental and health impacts. Thus, several studies have investigated such chemistries using empirical KMC models focusing on the impact of geometry for clusters of sites catalyzing the NO reduction by CO, − the effect of impurities blocking catalytic sites as well as the effect of step sites in this system, the adsorbate-induced phase transition and the oscillatory characteristics of NO reduction by NH 3 , as well as the different pathways and the effect of lateral interactions of NO decomposition during TPR experiments. , Further, kinetic oscillations, reaction fronts, and pattern formation phenomena for the NO chemistries have received much attention, and have been simulated with deterministic models − as well as KMC methods. − …”