A DFT-D2 study on Mo4-xCox (x = 0–3) cluster-decorated graphene and the adsorption of SO2F2 and SOF2 on Mo4-decorated graphene

Abstract

The current study reports a detailed investigation of the adsorption behavior of Mo4, Mo3Co, Mo2Co2, and MoCo3 clusters on graphene by studying their binding energy, charge transfer, band gap, electron density difference plots, and density of states (DOS) plots. The magnetic properties of these surfaces have also been reported. Owing to the strong adsorption power of small metal cluster-decorated graphene surfaces, we have further utilized the Mo4-decorated graphene for the adsorption of SO2F2 and SOF2 gases, which are two gases that are released from the decomposition of SF6, a gas used as an insulating medium in gas-insulated switchgear. The use of Mo4-decorated graphene surface resulted in the dissociative adsorption of these gases with high adsorption energy and large charge transfer. In contrast, only physisorption occurred on pristine graphene. Further details of the adsorption were investigated by studying the DOS and partial DOS (PDOS) plots before and after adsorption. The band gap and electron density difference plots have also been reported. Graphical abstract