Molecular level mechanism of carbon capture in linde type zeolite and how carbon templating enhances its thermal stability of CO2 adsorption

The rapid increase in atmospheric CO₂ concentrations remains a central driver of global climate change, necessitating the development of advanced carbon capture materials capable of operating efficiently under realistic conditions, including low CO₂ concentrations and elevated temperatures. Conventional adsorbents often suffer from high regeneration energy, corrosion, and limited thermal stability, while nature-based approaches lack scalability and permanence. These challenges underscore the need for robust, high-performance materials for next-generation carbon capture technologies. In this work, we investigate the carbon capture capacity of Linde Type A (LTA) zeolite, and the effect of carbon templating on its thermal stability for CO ₂ adsorption. Grand Canonical Monte Carlo (GCMC) simulations reveal that the LTA framework is more sensitive to CO₂ adsorption, showing larger energetic changes, increased internal stress, and reduced mechanical rigidity. In contrast, LTA derived zeolite templated carbon (ZTC) exhibits superior structural resilience, pore accommodation, with minimal energy perturbations, and sustained mechanical stability. Temperature-dependent simulations further show that, although CO₂ uptake decreases with increasing temperature in both materials, the LTA-derived ZTC retains significantly higher adsorption capacity at elevated temperatures, demonstrating enhanced thermal stability. Experimental CO₂ adsorption measurements corroborate the simulation results, revealing improved high-temperature performance of the templated carbon relative to the parent zeolite. Overall, this study demonstrates that carbon templating is an effective strategy for transforming crystalline zeolites into thermally robust carbon adsorbents.