• Korean Journal of Mineralogy and Petrology
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• v.36 no.4
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• pp.221-232
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• 2023

Carbon neutrality requires carbon dioxide reduction technology and alternative green energy sources. Palygorskite is a clay mineral with a ribbon structure and possess a large surface area due to the nanoscale pore size. The clay mineral has been proposed as a potential material to capture carbon dioxide (CO₂) and possibly to store eco-friendly hydrogen gas (H2). We report our preliminary results of grand canonical Monte Carlo (GCMC) simulations that investigated the adsorption isotherms and mechanisms of CO₂ and H₂ into palygorskite nanopores at room temperature. As the chemical potential of gas increased, the adsorbed amount of CO₂ or H₂ within the palygorskite nanopores increased. Compared to CO₂, injection of H₂ into palygorskite required higher energy. The mean squared displacement within palygorskite nanopores was much higher for H₂ than for CO₂, which is consistent with experiments. Our simulations found that CO₂ molecules were arranged in a row in the nanopores, while H₂ molecules showed highly disordered arrangement. This simulation method is promising for finding Earth materials suitable for CO₂ capture and H₂ storage and also expected to contribute to fundamental understanding of fluid-mineral interactions in the geological underground.