Micro-Kinetic Modelling of CO-TPD from Fe(100)—Incorporating Lateral Interactions
AbstractThe 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
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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.
Gambu TG, Abrahams RK, van Steen E. Micro-Kinetic Modelling of CO-TPD from Fe(100)—Incorporating Lateral Interactions. Catalysts. 2019; 9(4):310.Chicago/Turabian Style
Gambu, Thobani G.; Abrahams, R. K.; van Steen, Eric. 2019. "Micro-Kinetic Modelling of CO-TPD from Fe(100)—Incorporating Lateral Interactions." Catalysts 9, no. 4: 310.
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