Study on the adsorption properties of O3, SO2, and SO3 on B-doped graphene using DFT calculations

We investigated the structure, adsorption, electronic states, and charge transfer of O-3, SO2 and SO3 molecules on the surface of a B-doped graphene using density functional theory (DFT). We found weak physisorption of SO2 (- 10.9 kJ/mole, using B3LYP-D) and SO3 (- 15.7 kJ/mole, using B3LYP-D) on the surface of B-doped graphene while there is strong chemisorption for O-3(- 96.3 kJ/mole, using B3LYP-D) on this surface. Our results suggest the potential of B-doped graphene as a selective sensor/adsorbent for O-3 molecule. We noticed some change in hybridizing of boron from sp(2) to sp(3) upon adsorption of O-3 which cases transformation of the adsorbent from 2D to 3D. (C) 2016 Elsevier Inc. All rights reserved.