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Kaukonen, Erkki; Nieminen, Mika

doi:10.1023/a:1007851321496

Cited by 16 publications

(2 citation statements)

References 6 publications

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“…In the studies just noted, no diffusion was taken into account. Kaukonen and Nieminen [197] did consider diffusion, and accounted for energetic interactions through Boltzmann terms that captured the changes in the activation energies of elementary events. These studies revealed that for repulsive interactions that facilitate desorption (or hinder adsorption), the 'interacting ZGB' model exhibits the same kinetic phase transitions as the original one, namely a 2nd order transition from the O-poisoned phase to the reactive phase, and a 1st order transition from the reactive to the CO-poisoned phase.…”

Section: Effects Of Adsorbate Lateral Interactionsmentioning

confidence: 99%

Kinetic modelling of heterogeneous catalytic systems

Stamatakis

2014

J. Phys.: Condens. Matter

101

128

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The importance of heterogeneous catalysis in modern life is evidenced by the fact that numerous products and technologies routinely used nowadays involve catalysts in their synthesis or function. The discovery of catalytic materials is, however, a non-trivial procedure, requiring tedious trial-and-error experimentation. First-principles-based kinetic modelling methods have recently emerged as a promising way to understand catalytic function and aid in materials discovery. In particular, kinetic Monte Carlo (KMC) simulation is increasingly becoming more popular, as it can integrate several sources of complexity encountered in catalytic systems, and has already been used to successfully unravel the underlying physics of several systems of interest. After a short discussion of the different scales involved in catalysis, we summarize the theory behind KMC simulation, and present the latest KMC computational implementations in the field. Early achievements that transformed the way we think about catalysts are subsequently reviewed in connection to latest studies of realistic systems, in an attempt to highlight how the field has evolved over the last few decades. Present challenges and future directions and opportunities in computational catalysis are finally discussed.

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Section: Effects Of Adsorbate Lateral Interactionsmentioning

confidence: 99%

Kinetic modelling of heterogeneous catalytic systems

Stamatakis

2014

J. Phys.: Condens. Matter

101

128

View full text Add to dashboard Cite

show abstract

“…This result agrees with the prediction of Ref [11] that p* should increase with h from p*(0)=0.526 to a value strictly below 2/3, and contrasts earlier claims. [31] Note that wave propagation for pc0>p* (up to ps+) corresponds to displacement of the stable CO-poisoned state by the metastable reactive state, and thus only occurs until the latter poisons. Wave propagation is not well-defined for pco>Ps+-Thus, for k=«>, V versus pco curves must be extended into this "metastable propagation" regime above p* in order to reach the "crossing point".…”

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confidence: 99%