Sci Rep. 2026 Jun 15. doi: 10.1038/s41598-026-58130-9. Online ahead of print.
ABSTRACT
The co-activation of methane (CH4) and carbon dioxide (CO2) during dry reforming has led to numerous reduced kinetic models based on detailed surface reaction mechanisms, which are traditionally evaluated through parameter fitting, and their predictive validity is rarely examined. In this work, an alternative reduced Langmuir-Hinshelwood-Hougen-Watson (LHHW) kinetic model based on the literature data set has been tested numerically, without re-calculating any kinetic parameters. A plug-flow reactor (PFR) model is used to simulate conversions from low to high temperatures. Temperature-resolved statistical measures, residual structure analysis, and apparent activation energy were used to assess the model’s performance. This study qualitatively replicates the conversion trends at high and moderate-to-high conversion levels and shows systematic deviations at low temperatures. The apparent activation energy suggests that the high activation energies are due to composite CH4 activation mechanisms rather than a single elementary step. The study provides a diagnostic reanalysis of a literature-derived LHHW model, highlighting its strengths and illustrating how mechanistic information can be obtained without re-fitting model parameters or independent validation. The present work demonstrates the predictive performance of a literature-derived LHHW kinetic formulation for the catalyst and operating conditions. It identifies the operating regime in which the selected model is applicable for the assessment of reduced kinetic models in reactor-scale simulations.
PMID:42298138 | DOI:10.1038/s41598-026-58130-9
