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Complexities in modeling of heterogeneous catalytic reactions
Publikationstyp
Journal Article
Date Issued
2013-01-04
Sprache
English
Author(s)
Keil, Frerich
Institut
TORE-URI
Volume
65
Issue
10
Start Page
1674
End Page
1697
Citation
Computers and Mathematics with Applications 10 (65): 1674-1697 (2013)
Publisher DOI
Scopus ID
Publisher
Elsevier Science
Catalysts are omnipresent in the chemical industry. Understanding of catalytic chemical reactions is crucial for a rational development of catalysts. The present paper describes approaches for simulating phenomena in heterogeneous catalysis on a molecular level. Modeling of porous structures and their fractal surfaces will be presented. Simulation of adsorption and diffusion of reactants and products inside the pores by means of various Monte Carlo and Molecular Dynamics algorithms is described, followed by quantum chemical methods for calculating reactions on the active centers. Optimization of pore structures and multiscaling procedures complete the picture.
Subjects
Adsorption
Catalysis
Diffusion
Multiscaling
Pore structure
Reaction
DDC Class
540: Chemie
600: Technik
620: Ingenieurwissenschaften