Presentation by: Mark Saeys and Guy B. Marin (Laboratory for Chemical Technology, Ghent University, Belgium)
This presentation applies DFT (density functional theory) calculations on the benzene hydrogenation on a Pt(111) single crystal surface. It demonstrates the basis of this computational methodology. Benzene can adsorb on the surface in various ways and the favourable adsorption ways and reaction routes are calculated. The results are compared with experimental data and show a good agreement. This ab-initio reaction path analysis is also demonstrated for the kinetic modelling of hydrogenation of toluene on Pt/ZSM-22.
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