Boundary effects in a surface reaction model for CO oxidation
TL;DR: In this article, the surface reaction model of Ziff, Gulari, and Barshad (ZGB) was investigated on finite systems with hard oxygen boundary conditions and the rate of production of CO2 was calculated as a function of y and system size.
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Abstract: The surface reaction model of Ziff, Gulari, and Barshad (ZGB) is investigated on finite systems with ‘‘hard’’ oxygen boundary conditions. The rate of production of CO2 is calculated as a function of y and system size. When the rate of CO adsorption y is above the first‐order transition value y2, the reactive region is found to extend into the system a distance ξ which scales as (y−y2)−0.40 when y→y2.
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Kinetic modelling of heterogeneous catalytic systems
TL;DR: The theory behind KMC simulation is summarized, the latest KMC computational implementations in the field are presented, and present the present challenges and future directions and opportunities in computational catalysis are discussed.
Kinetics of Rapid Heterogeneous Reactions on the Nanometer Scale
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85
Kinetic evidence suggests spinodal phase separation in stratum corneum models by IR spectroscopy.
Richard Mendelsohn,Ibrahim Selevany,David J. Moore,M. Catherine Mack Correa,Guangru Mao,Russel M. Walters,Carol R. Flach +6 more
TL;DR: Kinetic IR spectroscopy measurements probed the temporal sequence of molecular events producing ordered structures in a three-component SC model of equimolar ceramide[NS] (cer[NS]), perdeuterated stearic acid-d35 (SA-d 35), and cholesterol to provide unique molecular structure information about headgroup H-bonding, lipid packing, and lipid chain order.
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Catalytic oxidation of carbon monoxide under periodic and transient operation
TL;DR: A review of the past research in the area and outline the challenges and unanswered questions for future research can be found in this article, with a focus on catalytic CO oxidation reactions.
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COads spillover and low-temperature activity of heterophase catalysts in CO oxidation
TL;DR: In this paper, the kinetics of CO oxidation on heterophase surfaces composed of two different types of patches M1 and M2 are analyzed, and the kinetic conjugation of the patches caused by CO spillover leads to the substantial change in reaction rate temperature dependences, as well as to the appearance of a low-temperature, superadditive activity.
9
References
Gold catalysts prepared by coprecipitation for low-temperature oxidation of hydrogen and of carbon monoxide
TL;DR: In this paper, gold catalysts were prepared by coprecipitation from an aqueous solution of HAuCl4 and the nitrates of various transition metals, including Auα-Fe2O3, AuCo3O4, and AuNiO.
3.1K
Kinetic phase transitions in an irreversible surface-reaction model.
TL;DR: In this paper, an irreversible kinetic surface-reaction model based on the reaction of carbon monoxide and oxygen on a catalyst surface was presented, and it was found by computer simulation that the adsorbed molecules on the surface undergo both first-and second-order kinetic phase transitions.
1K
A molecular beam investigation of the catalytic oxidation of CO on Pd (111)
T. Engel,Gerhard Ertl +1 more
TL;DR: In this paper, a detailed investigation of the steady-state and nonsteady-state reaction CO+1/2O2→CO2 on Pd (111) has been carried out with the molecular beam technique.
567
Finite-size 'poisoning' in heterogeneous catalysis
TL;DR: In this paper, the dynamics of a monomer-dimer surface catalytic reaction is investigated and a comparison of the Monte Carlo simulations with the mean-field result suggests that the upper critical dimension for the monomermonomer model is d, = 2.
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