Phase Diagram of Catalytic Oxidation of CO on the Surface–Subsurface of a Body-Centred Cubic Structure with Eley–Rideal Process: A Monte Carlo Simulation

Qaisrani, A. U.; Khalid, Muhammad; Baloch, Musa Kaleem

doi:10.1088/0256-307x/21/9/046

Cited by 6 publications

(4 citation statements)

References 20 publications

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“…B. Results for k = 0, p = 1 The standard ZGB model with the addition of an ER step has been analyzed by several authors, 11,12,15,16,17 but as far as we know the nature of the transition at y 2 has not been studied in detail, and it has been assumed that, besides destroying the continuous transition at y 1 , the effect of the extra step is simply to shift the firstorder transition to a lower value of y 2 . Our analysis of the fourth-order cumulant suggests that k c is depressed by increasing p, and in this section we perform finitesize scaling analysis to further investigate this point.…”

Section: Resultsmentioning

confidence: 99%

“…Some previous work on the ZGB model with coadsorption indicates that the production rate of CO 2 increases linearly with y (in the region of low y), and that the continuous phase transition from the reactive state to the O poisoned state disappears. 11,15,16,17 In these works it was assumed that the addition of the ER-type step does not alter the nature of the transition at y 2 , but simply shifts it to a lower value of y 2 .…”

Section: Introductionmentioning

confidence: 99%

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Effect of CO desorption and coadsorption with O on the phase diagram of a Ziff–Gulari–Barshad model for the catalytic oxidation of CO

Buendı́a

Machado

Rikvold

2009

The Journal of Chemical Physics

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We study the effect of coadsorption of CO and O on a Ziff-Gulari-Barshad model with CO desorption for the reaction CO + O --> CO(2) on a catalytic surface. Coadsorption of CO at a surface site already occupied by an O is introduced by an Eley-Rideal-type mechanism that occurs with probability p, 0 < or = p < or = 1. We find that besides the well-known effect of eliminating the second-order phase transition between the reactive state and an O-poisoned state, the coadsorption step has a profound effect on the transition between the reactive state and the CO-poisoned state. The coexistence curve between these two states terminates at a critical value k(c) of the desorption rate k, which now depends on p. Our Monte Carlo simulations and finite-size scaling analysis indicate that k(c) decreases with increasing values of p. For p = 1, there appears to be a sharp phase transition between the two states only for k at (or near) zero.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effect of CO desorption and coadsorption with O on the phase diagram of a Ziff–Gulari–Barshad model for the catalytic oxidation of CO

Buendı́a

Machado

Rikvold

2009

The Journal of Chemical Physics

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“…Soon after the ZGB model was introduced, a number of groups were attracted to study its phase transition properties [4,[7][8][9][10][11][12][13][14]. Some modeled the catalyst surface as a hexagonal lattice instead of a square lattice [15,16].…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo simulations of the critical properties of a Ziff-Gulari-Barshad model of catalytic CO oxidation with long-range reactivity

Chan

Rikvold

2015

Phys. Rev. E

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The Ziff-Gulari-Barshad (ZGB) model, a simplified description of the oxidation of carbon monoxide (CO) on a catalyst surface, is widely used to study properties of nonequilibrium phase transitions. In particular, it exhibits a nonequilibrium, discontinuous transition between a reactive and a CO poisoned phase. If one allows a nonzero rate of CO desorption (k), the line of phase transitions terminates at a critical point (k(c)). In this work, instead of restricting the CO and atomic oxygen (O) to react to form carbon dioxide (CO(2)) only when they are adsorbed in close proximity, we consider a modified model that includes an adjustable probability for adsorbed CO and O atoms located far apart on the lattice to react. We employ large-scale Monte Carlo simulations for system sizes up to 240×240 lattice sites, using the crossing of fourth-order cumulants to study the critical properties of this system. We find that the nonequilibrium critical point changes from the two-dimensional Ising universality class to the mean-field universality class upon introducing even a weak long-range reactivity mechanism. This conclusion is supported by measurements of cumulant fixed-point values, cluster percolation probabilities, correlation-length finite-size scaling properties, and the critical exponent ratio β/ν. The observed behavior is consistent with that of the equilibrium Ising ferromagnet with additional weak long-range interactions [T. Nakada, P. A. Rikvold, T. Mori, M. Nishino, and S. Miyashita, Phys. Rev. B 84, 054433 (2011)]. The large system sizes and the use of fourth-order cumulants also enable determination with improved accuracy of the critical point of the original ZGB model with CO desorption.

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“…Experiments show that the production of CO 2 starts as soon as y CO departs from zero [9][10][11]. Inspired by the work of Ziff et al [7], different authors have studied variants of the ZGB model [12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27] .…”

Section: Introductionmentioning

confidence: 99%

Effect of experimentally observed hot atom adsorption mechanism on the phase diagram of monomer-dimer catalytic reaction on Pt(111): a Monte-Carlo simulation study

et al. 2006

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The effect of experimentally observed hot atom mechanism on the phase diagram using Pt (111) surface of the monomer-dimer reaction has been studied. While using this mechanism, whenever O 2 molecule hits the randomly vacant selected site, it breaks up into atomic form and then executes ballistic flight. The path of the two oxygen atoms is taken exactly opposite to each other i.e. anti-parallel and range of the atoms is taken equal i.e. they may fly upto 1 and 1.73 atomic spacing from the site of impact . Two cases have been studied on the basis of the range of hot atoms. The steady reactive window is observed and the continuous transition disappears. As soon as the CO partial pressure departs from zero the production of CO 2 is observed, which clearly verifies the experimental observation.

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Phase Diagram of Catalytic Oxidation of CO on the Surface–Subsurface of a Body-Centred Cubic Structure with Eley–Rideal Process: A Monte Carlo Simulation

Cited by 6 publications

References 20 publications

Effect of CO desorption and coadsorption with O on the phase diagram of a Ziff–Gulari–Barshad model for the catalytic oxidation of CO

Effect of CO desorption and coadsorption with O on the phase diagram of a Ziff–Gulari–Barshad model for the catalytic oxidation of CO

Monte Carlo simulations of the critical properties of a Ziff-Gulari-Barshad model of catalytic CO oxidation with long-range reactivity

Effect of experimentally observed hot atom adsorption mechanism on the phase diagram of monomer-dimer catalytic reaction on Pt(111): a Monte-Carlo simulation study

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