Next Article in Journal
Tin(IV)-Porphyrin Tetracarbonyl Cobaltate: An Efficient Catalyst for the Carbonylation of Epoxides
Next Article in Special Issue
Analysis of Mass Transport through Anisotropic, Catalytic/Bio-Catalytic Membrane Reactors
Previous Article in Journal
The Impact of Synthesis Method on the Properties and CO2 Sorption Capacity of UiO-66(Ce)
Previous Article in Special Issue
Approximating Catalyst Effectiveness Factors with Reaction Rate Profiles
Article Menu

Export Article

Open AccessArticle
Catalysts 2019, 9(4), 310; https://doi.org/10.3390/catal9040310

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]
  |     |  

Abstract

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
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Catalysts EISSN 2073-4344 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top