5 years ago

Analytical Rate Expressions Accounting for the Elementary Steps in Benzene Hydrogenation on Pt

Analytical Rate Expressions Accounting for the Elementary Steps in Benzene Hydrogenation on Pt
Guy B. Marin, Luis Lozano, Joris W. Thybaut
The complexity of elementary-step reaction networks demands an adequate methodology to simulate the corresponding kinetics with a comprehensive, yet manageable rate expression. In this framework, a solution strategy has been developed for expressing the aromatics hydrogenation rate according to the Horiuti–Polanyi mechanism with a single analytical equation. Owing to the stepwise atomic hydrogen addition reaction network, a set of algebraic equations, linear in the surface coverage of free sites, is obtained. An approximate 30-fold reduction in CPU time could be obtained by using the analytical solution as compared to the numerical one. The corresponding analytical solution produces simulation results that are, within the accuracy requested from the solver, identical to those obtained via the numerical solution. Finally, parameter estimates and statistical tests for the regression of the experimental data sustain the similarity between both simulation approaches.

Publisher URL: http://dx.doi.org/10.1021/acs.iecr.7b00742

DOI: 10.1021/acs.iecr.7b00742

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