ORIGINAL RESEARCH article
Front. Chem.
Sec. Green and Sustainable Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1656180
This article is part of the Research TopicAdvances in Chemical Looping Conversion of FuelsView all articles
Multiscale reaction model coupling dual-site microkinetics with bulk diffusion and CFD-DEM for a perovskite oxygen carrier
Provisionally accepted
- 1Tsinghua University, Beijing, China
- 2Central South University, Changsha, China
Select one of your emails
You have multiple emails registered with Frontiers:
Notify me on publication
Please enter your email address:
If you already have an account, please login
You don't have a Frontiers account ? You can register here
Non-catalytic heterogeneous reactions in fluidized beds involve physical and chemical processes spanning across the atom, surface, grain, particle, and reactor scales. However, a multiscale modeling framework covering all scales has not been fulfilled due to the incomplete coupling strategies. This study develops a multiscale model coupling all five scales. The elementary reaction path is derived from first-principles calculation, which is applied to a dual-site mean-field microkinetics describing the states of active site pairs; bulk-phase ion diffusion is treated by a lumped parameter method considering the asymmetrical effects of different site types. The intrinsic reaction kinetics is coupled with intraparticle gas diffusion and fluidization computed via CFD-DEM; experimental validation is conducted on a micro-fluidized-bed thermogravimetric analyzer measuring the solid conversion. The model is applied to the reduction of CaMn0.375Ti0.5Fe0.125O3-δ by H2 at designed gas concentrations and temperatures, revealing the effects of parameters from all scales on the overall reaction kinetics. The developed multiscale framework can be further adopted in other heterogeneous reactions with determined solid microstructures.
Keywords: Multiscale model, first-principles calculation, dual-site microkinetics, Bulk diffusion, CFD-DEM, Oxygen carrier, chemical looping
Received: 29 Jun 2025; Accepted: 14 Aug 2025.
Copyright: © 2025 Wang, Li and Liu. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Zhenshan Li, Tsinghua University, Beijing, China
Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.