Monte Carlo simulation of CO and O coadsorption and reaction on Pt(111)

Петрова, Н. В.; Yakovkin, I.N.

doi:10.1016/j.susc.2005.01.031

Cited by 47 publications

(34 citation statements)

References 62 publications

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“…More detailed results are provided by several lattice-gas models that explicitly include energetic effects, such as adsorbate-adsorbate interactions and reaction and adsorptiondesorption barriers obtained by quantum mechanical DFT calculations and/or comparison with experiments [17][18][19][20][21][22][23].…”

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confidence: 99%

Model for the catalytic oxidation of CO, including gas-phase impurities and CO desorption

Rikvold

2013

Phys. Rev. E

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We present results of kinetic Monte Carlo simulations of a modified Ziff-Gulari-Barshad model for the reaction CO+O → CO2 on a catalytic surface. Our model includes impurities in the gas phase, CO desorption, and a modification known to eliminate the unphysical O poisoned phase. The impurities can adsorb and desorb on the surface, but otherwise remain inert. In a previous work that did not include CO desorption [G. M. Buendía and P. A. Rikvold, Phys. Rev. E, 85 031143 (2012)], we found that the impurities have very distinctive effects on the phase diagram and greatly diminish the reactivity of the system. If the impurities do not desorb, once the system reaches a stationary state, the CO2 production disappears. When the impurities are allowed to desorb, there are regions where the CO2 reaction window reappears, although greatly reduced. Following experimental evidence that indicates that temperature effects are crucial in many catalytic processes, here we further analyze these effects by including a CO desorption rate. We find that the CO desorption has the effect to smooth the transition between the reactive and the CO rich phase, and most importantly it can counteract the negative effects of the presence of impurities by widening the reactive window such that now the system remains catalytically active in the whole range of CO pressures.

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mentioning

confidence: 99%

Model for the catalytic oxidation of CO, including gas-phase impurities and CO desorption

Rikvold

2013

Phys. Rev. E

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“…The height of the barrier, in principle, could be estimated using the search of the transition point with the NEB method, implemented in CASTEP. In the present case, due to a simple geometry, the transition point for diffusion from one to another threefold adsorption site is just the bridge site between the two, and therefore the method of a step-by-step move of an adsorbed atom from one to a neighboring one, with optimization of the position of the adatom along the normal to the surface [30,39] seems to be more efficient. Thus, the transition point corresponds to the difference between the energies calculated for Cl adatom in the threefold and bridge sites ($0.1 eV, as follows from present DFT calculations).…”

Section: Resultsmentioning

confidence: 92%

“…For the modeling of the formation of chlorine structures on the Ag(111) surface, we used our set of Monte Carlo (MC) programs, verified in simulation for various adsorption systems [23,29,30]. Briefly, the method explores the standard Metropolis algorithm for the lattice gas model with account for long-range interactions between particles adsorbed on the 60 Â 36 lattice with periodic boundary conditions.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Lateral interaction and structures in Cl adlayers on the Ag(111) surface

2011

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“…There is a strong lateral repulsion between O atoms adsorbed in three-fold sites on the Pt(1 1 1) surface, which increases rapidly with decreasing interatomic spacing [8]. Thus, moving over the three-fold sites, two O adatoms just cannot approach each other to form a molecule and therefore this channel of the association is quite improbable.…”

Section: Resultsmentioning

confidence: 99%

“…A strong lateral interaction between O adatoms on Pt(1 1 1), which can be considered as superposition of the screened Coulomb and indirect interactions [8], complicates the association of O adatoms into O 2 molecules. A consistent picture of the associative oxygen desorption from Pt(1 1 1), based on DFT/GGA (Density functional theory with generalized gradient approximation) calculations and kinetic Monte Carlo simulations, was suggested in our recent study [9].…”

Section: Introductionmentioning

confidence: 99%