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Catalysts 2019, 9(4), 310;

Micro-Kinetic Modelling of CO-TPD from Fe(100)—Incorporating Lateral Interactions

Catalysis Institute, Department of Chemical Engineering, University of Cape Town, Private Bag X3, Rondebosch 7701, South Africa
Author to whom correspondence should be addressed.
Received: 4 March 2019 / Revised: 22 March 2019 / Accepted: 24 March 2019 / Published: 29 March 2019
(This article belongs to the Special Issue Reactors and Models in Catalysis)
PDF [3801 KB, uploaded 29 March 2019]
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The experimentally determined temperature programmed desorption profile of CO from Fe(100) is characterized by four maxima, i.e., α1-CO, α2-CO, α3-CO, and β-CO (see e.g., Moon et al., Surf. Sci. 1985, 163, 215). The CO-TPD profile is modeled using mean-field techniques and kinetic Monte Carlo to show the importance of lateral interactions in the appearance of the CO-TPD-profile. The inclusion of lateral interactions results in the appearance of a new maximum in the simulated CO-TPD profile if modeled using the mean-field, quasi-chemical approach or kinetic Monte Carlo. It is argued that α2-CO may thus originate from lateral interactions rather than a differently bound CO on Fe(100). A detailed sensitivity analysis of the effect of the strength of the lateral interactions between the species involved (CO, C, and O), and the choice of the transition state, which affects the activation energy for CO dissociation, and the energy barrier for diffusion on the CO-TPD profile is presented. View Full-Text
Keywords: micro-kinetic modeling; lateral interactions; kinetic Monte Carlo; Bragg-Williams; Quasi-chemical approach; CO-TPD; iron micro-kinetic modeling; lateral interactions; kinetic Monte Carlo; Bragg-Williams; Quasi-chemical approach; CO-TPD; iron

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Gambu, T.G.; Abrahams, R.K.; van Steen, E. Micro-Kinetic Modelling of CO-TPD from Fe(100)—Incorporating Lateral Interactions. Catalysts 2019, 9, 310.

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