Issue 48, 2023

Optimizing dense particles for efficient thermochemical fuel generation through a unified particle-level model

Abstract

Two-step thermochemical H2O/CO2 splitting offers a promising approach to convert intermittent solar energy into storable fuels. However, achieving efficient reaction kinetics in dense particles requires a comprehensive understanding of the bulk diffusion, surface reactions and concentration of local species. In this study, we present a comprehensive 1-D numerical model that accounts for gas–solid mass transfer, surface reactions, and bulk diffusion in reacting particles. The model was validated using previously reported experimental data for CeO2 in the temperature range from 1173 to 1473 K. We used a resistance model to accurately quantify the rate-limiting steps. Our findings indicated that surface kinetics generally represent the primary limiting factor for small particle sizes, and the particles with a radius exceeding 60 μm, undergoing reduction at an oxygen partial pressure equal to 10−8 atm, experience rate limitations due to gas-phase mass transfer. In contrast, under extreme conditions, such as particle radius of 1 cm and diffusion coefficient of less than 10−6 cm2 s−1, bulk diffusion became one of the rate-limiting steps. This comprehensive modeling approach has potential to be applied to other candidate materials in thermochemical cycles, enabling fast material screening and structural designs.

Graphical abstract: Optimizing dense particles for efficient thermochemical fuel generation through a unified particle-level model

Supplementary files

Article information

Article type
Paper
Submitted
07 Sep 2023
Accepted
08 Nov 2023
First published
09 Nov 2023

J. Mater. Chem. A, 2023,11, 26649-26660

Optimizing dense particles for efficient thermochemical fuel generation through a unified particle-level model

L. Zhao, S. Deng and M. Lin, J. Mater. Chem. A, 2023, 11, 26649 DOI: 10.1039/D3TA05437C

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