Comparative study on adsorption of volatile organic compounds on graphene, boron nitride and boron carbon nitride nanosheets

This computational study explores the adsorption of volatile organic compounds (VOCs), namely 1,3-butadiene, benzene, indole and toluene, using graphene (GRA), boron nitride (BN) and boron carbon nitride (BCN) nanosheets. The optimized structures obtained from the density functional theory computations and their vibrational frequencies were used to investigate the nature of the adsorption interactions. Based on HOMO and LUMO distributions, the variation in the orbital distributions during the adsorption was studied. The non-covalent interaction isosurfaces and reduced density gradient scatter plots were also obtained to understand the interactions during adsorption. The post-adsorption orientations of the VOCs over GRA, BN and BCN were parallel to the plane of the nanosheets. The computations indicated increased van der Waals interactions between the VOCs and the adsorbent sheets. The analysis showed that the VOCs interact with the nanosheets through weak van der Waal forces and showed π-π stacking. The overall analysis showed that the order of adsorption of VOCs on the nanosheets was: GRA > BCN > BN. •Adsorption behaviour of GRA, BN and BCN nanosheets was examined towards 1,3-butadiene, benzene, indole and toluene.•The post-adsorption orientations of the VOCs over GRA, BN and BCN were parallel to the plane of the nanosheets.•The analysis showed that the VOCs interact with the nanosheets through weak van der Waal forces and shows π-π stacking.•The adsorption of VOCs on GRA, BN and BCN was accompanied by non-covalent interactions.•The analysis showed that the order of adsorption of VOCs on the nanosheets was: GRA > BCN > BN.