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Elementary-step based kinetic modeling using KASTER: a top-down approach applied to methane steam reforming
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  • Sébastien Siradze,
  • Jeroen Poissonnier,
  • Ana Rita Costa da Cruz,
  • Joris Thybaut
Sébastien Siradze
Ghent University
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Jeroen Poissonnier
Ghent University
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Ana Rita Costa da Cruz
Ghent University
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Joris Thybaut
Ghent University

Corresponding Author:[email protected]

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Abstract

A top-down kinetic modeling methodology is proposed using the in-house developed software tool ‘KASTER’. As a case study, it is applied in the assessment of methane steam reforming (MSR) kinetics on a Ni catalyst, including water-gas shift (WGS) as a side-reaction. The complexity of the reaction mechanism is gradually enhanced, leading ultimately, to a microkinetic model. The reactor equations are solved in a transient manner, preventing the crucial numerical challenges encountered in the steady-state solution. The model providing the best balance between detail and significance was found to be of the Langmuir-Hinshelwood-Hougen-Watson (LHHW) type accounting for dissociative adsorption. In this model, the rate-determining steps of MSR and WGS are CO formation and COOH formation, respectively. While the microkinetic variant indicated that both CH4 dissociative adsorption and CO formation are kinetically relevant steps in MSR, CO formation is found to be rate determining at 923 K using the adopted methodology.