Battling hazardous gas molecules with kekulene surfaces: A computational study

Abstract

A Density Functional Theory were used to investigate the interactions between kekulene and various noxious gases, including methane(CH4), carbon dioxide (CO2), hydrogen(H2), ammonia(NH3), and sulfur dioxide(SO2). The adsorption energies and bond distances were computed, indicating successful molecular interactions with kekulene, particularly notable in the exothermic nature of the adsorption process. Enthalpy calculations further confirmed the exothermic nature of the reactions, suggesting spontaneous adsorption. The analysis of frontier molecular orbitals revealed distinctive electronic characteristics, with HOMO-LUMO plots indicating a significant energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). Chemical descriptors derived from these calculations provided insights into the reactivity and polarizability of the compounds. Furthermore, the molecular electrostatic potential (MEP) surface maps illustrated the electrostatic potential distribution, aiding in predicting the molecule’s reactivity. Overall, the study highlights the potential of kekulene as a selective adsorbent for toxic gas (SO2), offering valuable insights into its chemical and electronic properties for various applications, particularly in environmental and industrial settings.