Multiscale analysis of the M1 MoVNbTeO catalyst for ethylene production via selective ethane oxidation: From atomistic calculations to the industrial reactor

This work presents a multiscale analysis, from atomistic calculations based on density functional theory (DFT) to industrial-scale reactor modeling, for the oxidative dehydrogenation of ethane (ODH-C2) over a MoVNbTeO catalyst. The DFT analysis elucidated the reaction mechanism, including pathways, intermediates, transition states, and energy profiles for the formation of ethylene and water on the (001) facet of the M1 MoVNbTeO surface. The DFT analysis also explored the roles of surface oxygen species and their impact on the selective oxidation of ethane. As a reactor engineering strategy to upscale information from DFT to an industrial application, the reaction mechanism was subsequently incorporated into a kinetic model to assess its suitability, while refining its parameters through regression analysis. Since initial guesses are often the main bottleneck during regression analysis, they were derived from DFT. This approach enabled the development of a kinetic model that accurately described laboratory observations for ODH-C2. The kinetic information was then integrated into an industrial-scale packed-bed reactor model, illustrating how a multiscale analysis can be achieved by applying reactor-engineering principles. The industrial-scale simulations aligned well with literature results for ODH-C2, offering preliminary insights into reactor performance under mild pressure and temperature conditions. This work provides a framework for developing multiscale analyses, laying the foundation for future DFT-based studies aimed at characterizing total oxidation processes, incorporating these findings into kinetic analyses, and transferring information to the industrial scale. Ultimately, this framework will facilitate the rational design of either improved catalysts or industrial catalytic reactors for ODH-C2. [Display omitted] •DFT-based analysis unveils M1 surface role in sustainable ethylene production by MoVNbTeO catalyst.•Elucidation of elemental reaction mechanism for catalytic production of ethylene and water.•Identification of main limiting steps in ethylene and water catalytic formation.•DFT-based findings are transferred to a kinetic model.•The kinetic model was implemented into an industrial-scale reactor model.