▎ 摘　　要

The geometric structures, adsorption energies and energy barriers are determined to comprehend XO2 (X = C, N, S) gases adsorption and dissociation on pristine and defective graphene supported Pt-13 using density functional theory. The pristine graphene supported Pt-13 has stronger adsorption capacity for XO2 gases compared with that of XO2 on defective graphene supported Pt-13. It is more morphological changes of Pt-13 and more electron transfer between XO2 and Pt-13 that lead to the stronger adsorption of XO2 on pristine graphene supported Pt-13. The energy barriers of XO2 on pristine graphene supported Pt-13 are also smaller than that of XO2 on defective graphene supported Pt-13, which indicates that the dissociation of XO2 on pristine graphene supported Pt-13 is more likely to occur.