Mesoscale Structures in the Adlayer of A-B2 Heterogeneous Catalysis
This article explores the adsorbate distributions in the adlayer for a model A-B2 system of heterogeneous catalysis, i.e., A + 1/2B2 → AB, via kinetic Monte Carlo (KMC) simulations. In comparison with our previous work on the A-B model (Sun, F.; Huang, W.; Li, J. Structural characteristics of the ad...
| Publié dans: | Langmuir : the ACS journal of surfaces and colloids. - 1985. - 33(2017), 42 vom: 24. Okt., Seite 11582-11589 |
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| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2017
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| Accès à la collection: | Langmuir : the ACS journal of surfaces and colloids |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't |
| Résumé: | This article explores the adsorbate distributions in the adlayer for a model A-B2 system of heterogeneous catalysis, i.e., A + 1/2B2 → AB, via kinetic Monte Carlo (KMC) simulations. In comparison with our previous work on the A-B model (Sun, F.; Huang, W.; Li, J. Structural characteristics of the adlayer in heterogeneous catalysis. Chem. Eng. Sci. 2016, 153, 87-92), species B2 here brings about significant new features due to its special site requirement during adsorption and desorption and a different stoichiometric ratio in reactions. The effects of various kinetic processes on the adsorbate distribution are found to be similar to those in the A-B system; that is, both desorption and diffusion (besides adsorption) processes contribute to the adlayer uniformity while reactions account for clustering. However, desorption exhibits a stronger role than diffusion in homogenizing the adlayer, which is opposite to the finding in the previous A-B model. Under a fixed partial pressure, different reaction and desorption rate constants can lead to steady states with different dominant species, which has not been observed in the A-B system. The regime of species B poisoning shrinks as well, leading to the spreading of the coexisting regime, in comparison with the A-B model |
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| Description: | Date Completed 31.07.2018 Date Revised 31.07.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/acs.langmuir.7b01930 |