Thermodynamic modelling and experimental validation of direct carbon dioxide methylation to para-xylene
DOI:
https://doi.org/10.24425/ather.2025.156851Abstract
With the acceleration of global industrialisation, carbon dioxide (CO2) emissions continue to rise, causing a series of environmental problems. The development of CO2 conversion and utilisation technology is of great significance for achieving sustainable development. This study conducts an in-depth thermodynamic analysis of the key reactions in the CO2 conversion and utilisation process based on the principle of thermodynamic equilibrium. By constructing a chemical reaction model, thermodynamic parameters such as equilibrium constants and Gibbs free energy are calculated for various reactions under different temperature and pressure conditions, and the feasibility and product distribution of the reactions are evaluated. Meanwhile, the influence of different reaction conditions on the distribution of equilibrium products during CO2 conversion and utilisation is explored. The results showed that under the conditions of 370−440°C, 3 MPa, and a feed molar ratio (1:1−1:4), the conversion rate of CO2 and toluene was over 90%, and the selectivity of xylene was over 60%. From thermodynamic analysis, the order of thermodynamic advantages of the entire reaction was: CH3OH methylation > CO2 methylation > CO2 to olefin production. Based on the above data, the optimal operating parameters for the CO2 direct methylation process were determined through thermodynamic analysis. This study can provide an important theoretical basis and practical guidance for the industrial application of CO2 conversion and utilisation technology.References
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