First-principles studies on catalytic role of porous solid adsorbents in gas capture

Abstract

As the impact of global warming on the environment is becoming significant, there have been many efforts in developing $CO_2$ capture technology from the air, since $CO_2$ has been the major source of the global climate change. The current $CO_2$ capture technology relies on aqueous amine-based absorbents but restrained from continuous usage due to its corrosive nature and high regeneration energy. Because of these weaknesses, solid adsorbents have emerged as an alternative because of its relatively lower regeneration energy compared to aqueous amine-based technology. However, it is still far from to be commercialized because it suffers from sustainability, degradation of adsorbent during adsorption process, and yet high regeneration energy. Furthermore, the underlying mechanisms of these drawbacks are poorly established. Herein, the first principles calculations were carried out to improve the chemical understanding of $CO_2$ and GHG molecules adsorption efficiency and capture kinetics on solid adsorbents. Additionally, the catalytic effect on the solid surface during $CO_2$ adsorption have been suggested, which could help to develop sustainable solid adsorbents and establish the direction for the development of environmentally friendly and sustainable materials.