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Operando modeling and measurements: Powerful tools for revealing the mechanism of alkali carbonate-based sorbents for CO2 capture in real conditions

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Abstract

Alkali carbonate-based sorbents (ACSs), including Na2CO3- and K2CO3-based sorbents, are promising for CO2 capture. However, the complex sorbent components and operation conditions lead to the versatile kinetics of CO2 sorption on these sorbents. This paper proposed that operando modeling and measurements are powerful tools to understand the mechanism of sorbents in real operating conditions, facilitating the sorbent development, reactor design, and operation parameter optimization. It reviewed the theoretical simulation achievements during the development of ACSs. It elucidated the findings obtained by utilizing density functional theory (DFT) calculations, ab initio molecular dynamics (AIMD) simulations, and classical molecular dynamics (CMD) simulations as well. The hygroscopicity of sorbent and the humidity of gas flow are crucial to shifting the carbonation reaction from the gas—solid mode to the gas—liquid mode, boosting the kinetics. Moreover, it briefly introduced a machine learning (ML) approach as a promising method to aid sorbent design. Furthermore, it demonstrated a conceptual compact operando measurement system in order to understand the behavior of ACSs in the real operation process. The proposed measurement system includes a micro fluidized-bed (MFB) reactor for kinetic analysis, a multi-camera sub-system for 3D particle movement tracking, and a combined Raman and IR sub-system for solid/gas components and temperature monitoring. It is believed that this system is useful to evaluate the real-time sorbent performance, validating the theoretical prediction and promoting the industrial scale-up of ACSs for CO2 capture.

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Acknowledgements

This work was supported by the Shanghai Sailing Program (Grant No. 22YF1429600), and the Scientific and Technological Innovation Project of Carbon Emission Peak and Carbon Neutrality of Jiangsu Province (Grant No. BK20220001).

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Authors and Affiliations

  1. School of Energy and Power Engineering, Shanghai Key Laboratory of Multiphase Flow and Heat Transfer in Power Engineering, University of Shanghai for Science and Technology, Shanghai, 200093, China

    Tianyi Cai, Mengshi Wang & Wu Zhou

  2. Key Laboratory of Energy Thermal Conversion and Control of the Ministry of Education, School of Energy and Environment, Southeast University, Nanjing, 210096, China

    Xiaoping Chen & Jiliang Ma

  3. Key Laboratory of Thermal Control of Electronic Equipment and Advanced Combustion Laboratory of the Ministry of Industry and Information Technology, School of Energy and Power Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China

    Ye Wu

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  1. Tianyi Cai
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  2. Mengshi Wang
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  4. Ye Wu
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Correspondence to Tianyi Cai.

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Cai, T., Wang, M., Chen, X. et al. Operando modeling and measurements: Powerful tools for revealing the mechanism of alkali carbonate-based sorbents for CO2 capture in real conditions. Front. Energy 17, 380–389 (2023). https://doi.org/10.1007/s11708-023-0872-x

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