Modelling and MATLAB-Based Optimisation of Carbon Dioxide Adsorption Using Zn-MOF-5 ^†

The growing concern over greenhouse gas emissions has prompted the need for efficient carbon dioxide (CO₂) capture technologies. This study focuses on simulating CO₂ adsorption using a zinc-based metal–organic framework (Zn-MOF-5). The primary aim is to develop and refine a robust MATLAB-based approach for equilibrium and kinetic modelling using the Linear Driving Force (LDF) model and Langmuir isotherm, capable of accurately predicting CO₂ adsorption performance under varying operational conditions. By employing advanced computational methods, this research seeks to streamline the process design and enhance the feasibility of sustainable CO₂ capture solutions. Excel was used for statistical analysis and validation, while MATLAB R2025a was utilised for equilibrium and kinetic modelling using the LDF model and the Langmuir isotherm. The independent effects of temperature, pressure, and flow rate were evaluated using the variable effect method. The study found a significant negative association between temperature and CO₂ uptake, consistent with the exothermic nature of the adsorption process. Pressure had a significant impact on adsorption, whereas flow rate had little effect within the investigated range. The simulated CO₂ uptake (21.196 mmol/g) closely matched the experimental data (21.07 mmol/g) with a 0.59% variance, validating the model’s trustworthiness. The research shows that Zn-MOF-5 has a strong adsorption potential and that simulation tools can significantly minimise experimental costs and time. Furthermore, it underscores the potential of simulation tools to significantly reduce experimental costs and time, paving the way for more efficient and effective carbon capture solutions. This initiative not only contributes to optimising process design but also promotes sustainable practices in addressing global CO₂ emissions. By contributing to process optimisation, this study aligns with the United Nations Sustainable Development Goal (SDG) 13: Climate Action, which emphasises the urgent need for innovative solutions to combat climate change and its impacts. Furthermore, it promotes sustainable practices to address global CO₂ emissions, thereby supporting broader efforts for environmental sustainability.