Kinetic Monte Carlo

Jansen, Tonek

doi:10.1002/9783527625482.ch10

Cited by 6 publications

(2 citation statements)

References 18 publications

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“…This is mainly because the smaller Au particles have a higher fraction of lower-coordinated Au atoms with higher H 2 O 2 formation activity and a lower fraction of the Au(100) surface with the lowest selectivity to H 2 O 2 as shown in Figure c. In future studies, the kinetic Monte Carlo simulation modeling, which has been applied to fundamentally understand other catalytic systems (e.g., NO reduction, CO oxidation, − and the water–gas shift reaction), is advocated to gain more mechanistic insights about the influences of reaction temperature, pressure, and species coverage on catalytic performance. Notably, in addition to the effects of the Au crystal sites and reaction conditions, the adsorption induction of the surface species, − the gold-support interaction, and metal modification ,− might also have great influences on the Au geometric and electronic properties and thus the catalytic performance, whose detailed investigations are also interesting subjects for future studies.…”

Section: Resultsmentioning

confidence: 99%

Site-Dependent Activity and Selectivity of H₂O₂ Formation from H₂ and O₂ over Au-Based Catalysts

Tang

Zhang

et al. 2019

Ind. Eng. Chem. Res.

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Fundamental understanding of the structure sensitivity of Au-catalyzed H 2 O 2 formation from H 2 with O 2 is of prime scientific and industrial significance. Herein, DFT calculations are employed to reveal the underling nature of the site-dependent H 2 O 2 formation activity and selectivity over three typical Au(111), Au(100), and Au(211) sites. The hydrogen dissociation is suggested as the ratedetermining step. The structural and charge analysis and the energy barrier decomposition indicate one lower-coordinated edge atom on the Au(211) as the active site for hydrogen dissociation. Furthermore, competition reactions between hydrogenation/desorption of the species involving the O−O bonds and their cleavage are comparatively studied. Au( 111) is found to exhibit the highest selectivity to H 2 O 2 . Finally, a combination of the low-coordinated Au atom with Au( 111) is proposed as the catalytically active center of H 2 O 2 formation. The results demonstrated here could be valuable for fabricating highly active and selective catalysts for H 2 O 2 formation.

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Section: Resultsmentioning

confidence: 99%

Site-Dependent Activity and Selectivity of H₂O₂ Formation from H₂ and O₂ over Au-Based Catalysts

Tang

Zhang

et al. 2019

Ind. Eng. Chem. Res.

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“…The structures not in this initial set were added because these structures were observed in kinetic Monte Carlo simulations with interactions obtained from using a limited set of structures or related to these structures by shifting the whole adlayer so that the adsorbates became adsorbed at different sites. [37][38][39] For each adsorption site ͑hcp, fcc, and top͒ we have one interaction parameter, the adsorption energy, for an isolated NO molecule at such site. Figure 1 shows the lateral interactions that we have considered as well.…”

Section: Lateral Interactions Between No Molecules On Rh(111)mentioning

confidence: 99%