From Pores to Pavement: Advanced Modeling of Aluminosilicates for Scalable Carbon Capture in Concrete

Abstract This work marks a significant advance in developing scalable, material‐based solutions for carbon capture. Universal Isotherm Modeling (UIM) provides a transferable modeling approach applicable to a wide range of porous materials, laying a foundation for future innovations in carbon capture. Although focused on innovative construction materials, the impact of this study extends across environmental engineering, materials science, and industrial decarbonisation, with implications for membrane technologies and adsorbent optimisation. Combining UIM with experimental data, the effects of alumina content, solvent choice, and amine functionalization were investigated on CO ₂ uptake in sol‐gel synthesied aluminosilicates. UIM analysis demonstrated a powerful influence of ultramicropores (0.3–0.4 nm), alumina inclusion, and amine grafting. Ultramicropores are crucial in creating high‐energy adsorption sites (S ₁ ), essential for capturing CO ₂ at low concentrations. Conversely, alumina and amine grafting affect lower‐energy sites (S ₂ , S ₃ ), which activate at higher pressures and boost overall carbon capture capacity. These findings, supported by analytical tools such as gas adsorption measurements, were benchmarked against faujasite, a well‐established reference material. This work introduces a predictive framework linking material structure and chemistry to adsorption energetics, an integration that enables targeted design of advanced carbon capture materials. Replacing guesswork with molecular insight accelerates the discovery of streamlined selective sorbents.