▎ 摘　　要

Adsorption of a toxic gas, methyl isocyanate (MIC), has been studied on different metal (Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene. The binding of M-4 clusters on vacancy graphene surfaces is higher than on pristine graphene. The magnetic properties of all surfaces have also been studied. MIC is weakly adsorbed on graphene and vacancy graphene, but chemisorbed when graphene surfaces are decorated with metal clusters, with high adsorption energy and large Hirshfeld charge transfer. To further investigate the adsorption, electron density difference, density of states (DOS), and partial density of states (PDOS) before and after adsorption were plotted. The band gap of all the surfaces before and after adsorption of methyl isocyanate has also been calculated.