where the van der Waals interactions are not explicitly captured, are shown in the Supporting Information (Table ). The adsorption energy for iso-octane (-16.1 kcal mol -1 ) on top of circumovalene in Table is in reasonable agreement with previous DFT calculations for noctane on graphene (-15.6 kcal mol -1 ) with a similar functional. 108 Adsorption for iso-octane is mainly governed by Van der Waals-based CH-π 100 interactions. It must be mentioned that the absolute values of the adsorption energy depend on the functional of choice and are not supposed to be a high-fidelity interpretation of experimental adsorption enthalpies.