Buckybowls were recently shown to be potent platforms for binding several types of small gaseous adsorbates. Buckybowls are concave molecules that have strong interaction energies with adsorbate molecules, and they are capable of removing these gaseous adsorbates from the air. Buckybowls assist with removing these pollutants from the air to improve environmental conditions. Previous studies have assessed the ability of buckybowls to bind with small adsorbate molecules, so this study is assessing its binding abilities to larger adsorbate molecules. This computational study investigates the ability of buckybowls to bind larger molecules such as benzene, dimethylmercury, formaldehyde, methylene chloride, and perchloroethylene. These specific adsorbates were selected due to their detrimental health and environmental effects when released into the air. Sumanene and corannulene were investigated as representative buckybowls. Moreover, it was investigated how derivatization of the buckybowls impacts binding of adsorbates. Derivates tested include substitution with halogens, hydroxyl-, amine-, nitro-, cyanide-, and thiol groups. Binding energies between buckybowls and adsorbates were estimated using semiempirical approaches as implemented in the MOPAC program package. Corannulene showed the most notable change in binding energies upon derivatization with halogens compared to the corresponding structures for sumanene. Benzene showed the most significant increase in binding energy for iodo-corannulenes. Methylene chloride showed the greatest decrease in binding energy for fluoro-corannulene. No significant effects were observed for the derivatives of sumanene. These results provide first insights into buckybowls' potential for capturing larger molecules and leading to trends in adsorbate binding energies based on derivatization. This could guide the design of buckybowl-based molecules for improved gas adsorption of pollutants.

Adsorption of pollutants to buckybowls

ACS Spring 2022

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