▎ 摘　　要

Geometrical and electronic configurations of the sulfur mustard (2, 2'-dichlorodiethyl sulfide, SM) adsorbed on the pristine and the Pt-decorated graphene have been examined using ab initio calculations. The adsorption energies are calculated to be 0.510 and 1.995 eV for the most stable adsorption configurations of SM on pristine and Pt-decorated graphene, respectively, which indicates that the Pt-addition significantly enhances the interaction between the SM and graphene. Moreover, the density of states, Mulliken charge analysis and charge density difference are used to further understand the interactions between SM and Pt-decorated graphene. The results show that a significant electron transfer of 0.220e from SM to Pt-decorated graphene occurs, which leads to a strong ionic bonding between the SM and Pt-decorated graphene. Therefore, Pt-decorated graphene is a promising candidate for sensing and absorbing sulfur mustard.