Quantitative Evidence to Challenge the Traditional Model in Heterogeneous Catalysis: Kinetic Modeling for Ethane Dehydrogenation over Fe/SAPO-34.

ABSTRACT: The production of ethylene from ethane dehydrogenation (EDH) is of great importance in the chemical industry, where zeolites are reported to be promising catalysts and kinetic simulations using the energetics from quantum mechanical calculations might provide an effective approach to speed up the development. However, the kinetic simulations with rigorous considerations of the zeolite environment are not yet advanced. In this work, EDH over Fe/SAPO-34 is investigated using quantum mechanical calculations with kinetic simulations. We show that an excellent agreement between the reaction rates from the self-consistent kinetic simulations using the coverage-dependent kinetic model developed in this work and the experimental ones can be achieved. We demonstrate that the adsorbate-adsorbate int

SUBMITTER: Chen P 

PROVIDER: S-EPMC9875371 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature