Sc-functionalized porphyrin-like porous fullerene for CO storage and separation: A first-principles evaluation.

In recent years, there has been a lot of interest in capturing and storing carbon dioxide (CO) on porous materials as an efficient method for decreasing the adverse effects of this greenhouse gas on the environment and climate change. The current work introduces a Sc-decorated porphyrin-like porous fullerene (Sc@CN) as an efficient material for CO capture, storage, and separation using density functional theory calculations. While CO is physisorbed over pristine CN, the addition of Sc atoms on the N sites of CN greatly enhances CO adsorption energy. Each Sc atom in Sc@CN may adsorb up to three CO molecules, resulting in a gravimetric density of 48%. Moreover, temperature may be used to modulate CO adsorption/desorption over the substrate. The Sc-decorated CN fullerene exhibits a lower affinity for adsorbing N, CH, and H molecules than CO. As a consequence, this material might be considered for purifying CO molecules from CO/N, CO/CH, and CO/H mixtures. This study also sheds light on the nature of the Sc-CO interaction as well as the underlying mechanism of selective CO adsorption on Sc decorated CN.