Bowl-shaped PAHs as gas adsorbents: Hydrogen storage and binding of gaseous pollutants

Understanding the non-covalent interactions of various molecules with bowl-shaped carbon structures at a quantum-chemistry level is important for the design of new materials. In this work, adsorption of three important diatomic molecules (H 2 , CO, and HF) on a flat coronene molecule and bowl-shaped PAHs (corannulene, sumanene, and triazasumanene) was theoretically investigated. The considerable increase of the interaction energy (E int ) was found for all molecules inside the curved structures compared to coronene (the increase was up to 2 × ). It was shown that dispersion interactions play the main role in total attraction for H 2 and CO molecules. For HF molecules, the importance of induction (E ind ) and electrostatics (E el ) for adsorption was revealed. QTAIM and IGM analyses showed the existence of non-covalent interactions (H 2 , CO) and H-bonding (HF) between the adsorbate molecules and the adsorbents. The obtained results establish the potential use of the studied bowl-shaped carbon structures in gas adsorbent systems. • Theoretical study of molecular complexes with bowl-shaped adsorbents has been reported. • Non-covalent interactions analysis has been performed using IGM and QTAIM methods. • Dispersion and electrostatic interactions are the main driving force for stabilization.