DFT modeling of the adsorption of benzene, methanol, and ethanol molecules in activated carbon nanopores

Abstract

Changes in energetic and structural characteristics of benzene, methanol, and ethanol molecules at their adsorption in nanosize slit-like pores of active carbon are estimated in quantum chemical calculations in the density functional approximation. The most energetically favorable arrangement of benzene molecules is found to be that when the molecular planes are parallel to each other and to the nanopore walls. Alcohol molecules are predominantly arranged so that C-O and C-C bonds are nearly parallel to the nanopore walls, while O-H bond is directed toward the nearest wall. At the adsorption of two alcohol molecules, they form a hydrogen bond and their skeletons are also parallel to the nanopore wall.