Potential of graphene as an adsorbent for HSSS· radical – A DFT investigation

Abstract

The sulfane sulfur molecules are known to regulate many biological processes for the normal functioning of cells. Herein, the interactions of pristine, B-doped, N-doped, BN-codoped, monovacancy defected, and Stone-Wales (SW) defected graphene with HSSS· radical have been investigated theoretically in the framework of density functional theory (DFT) with an aim to understand if pristine or modified graphene can be used as an adsorbent for HSSS· radical. The analysis based on the structural details, Wiberg bond, ZPE-corrected adsorption energies, reaction enthalpies, reaction free energies and density of states (DOS) reveal that the pristine, BN-codoped, monovacancy defected and SW defected graphene would serve as potential adsorbents for adsorption of HSSS· radicals; the monovacancy defected graphene could be the best choice for this job. It is found that the B-doped graphene would act as a weak adsorbent but the N-doped graphene would not at all be suitable for adsorption of HSSS· radicals.