Kinetic study of the catalytic hydrogenation of the methylcyclopentadiene dimer over Pd/C catalyst
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The kinetics of the hydrogenation of the methylcyclopentadiene dimer (MCPD) to endo-tetrahydrodimethylcyclopentadiene over the Pd/C catalyst was investigated and the reactivity of the C=C bond in the MCPD molecule was analyzed by density function theory (DFT) calculation using Gaussian 03 series programs. The kinetic model was put forward based on the Langmuir–Hinshelwood mechanism with the consideration of the non-competitive adsorption between the organic species and atomic hydrogen. The model parameters were obtained by fitting experimental data at differential temperatures using the nonlinear least square and Runge–Kutta methods. The reaction activation energies for the two steps of hydrogenation were found to be 22.86 and 41.21 kJ mol−1. The good correlation between the kinetic model and the experimental data would contribute to better understanding of the consecutive hydrogenation mechanism of the high density polycyclic hydrocarbon tactical fuels derived from biomass.
KeywordsMethylcyclopentadiene dimer Hydrogenation Pd/C Kinetics DFT
Financial support for this work from the National Natural Science Foundation of China (21006076) and Specialized Research Fund for the Doctoral Program of Higher Education of China (20110201130002) are gratefully acknowledged.
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