TY - JOUR UR - http://lib.ugent.be/catalog/pug01:8538158 ID - pug01:8538158 LA - eng TI - Analytical rate expressions accounting for the elementary steps in Benzene hydrogenation on Pt PY - 2017 JO - (2017) INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH SN - 0888-5885 PB - 2017 AU - Lozano Guerra, Luis Alberto TW11 000120088828 AU - Marin, Guy TW11 801000453028 0000-0002-6733-1213 AU - Thybaut, Joris AB - The complexity of elementary-step reaction networks demands an adequate methodology to simulate the correspondingkinetics 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. ER -Download RIS file
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001 | 8538158 | ||
005 | 20171127105017.0 | ||
008 | 171120s2017------------------------eng-- | ||
022 | a 0888-5885 | ||
024 | a 1854/LU-8538158 2 handle | ||
024 | a 10.1021/acs.iecr.7b00742 2 doi | ||
040 | a UGent | ||
245 | a Analytical rate expressions accounting for the elementary steps in Benzene hydrogenation on Pt | ||
260 | c 2017 | ||
520 | a The complexity of elementary-step reaction networks demands an adequate methodology to simulate the correspondingkinetics 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. | ||
598 | a A1 | ||
100 | a Lozano Guerra, Luis Alberto u TW11 0 000120088828 0 802001270332 | ||
700 | a Marin, Guy u TW11 0 801000453028 0 0000-0002-6733-1213 | ||
700 | a Thybaut, Joris u TW11 0 801001242061 | ||
773 | t INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH g INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH . 2017. 56 p.12953-12962 q 56:<12953 | ||
856 | 3 Full Text u https://biblio.ugent.be/publication/8538158/file/8538165 z [ugent] y 2017Lozano.pdf | ||
920 | a article | ||
852 | x EA b TW11 | ||
922 | a UGENT-EA |
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