2011
Assessment of the performance of ab initio periodic DFT methods applied to the reaction kinetics of heterogeneously catalyzed chemical reactions by performing a case study on the hydrogenation of benzene to cyclohexane over Pt(111This report presents the calculation of the thermochemistry and kinetics involved in the hydrogenation of benzene on Pt(111), not only of the dominant path identified, but for the full reaction mechanism, and the application of these data in the construction of kinetic models for benzene hydrogenation.
