▎ 摘　　要

A DFT-based study was carried out to investigate the ground-state structures and properties of Pd-n (n = 3-10) clusters, the stability of Pd-n (n = 3-10) clusters supported on pristine (C96H24), B-doped (C95H24:B), and defective (C95H24) graphene quantum dots (GQDs), and their reactivity of the Pd-n (n = 8-10) on GQDs toward oxygen adsorption. The calculated ground-state structures and properties for the Pd-n (n = 3-10) clusters are consistent with the previous studies. The stability of Pd-n (n = 3-10) clusters adsorbed on GQDs presents the following trend: C95H24 > C95H24:B > C96H24, which demonstrates that defective GQDs is promising for its application as a support material in electrocatalysis. In general, the reactivity of the palladium clusters is not significantly modified by being supported on the C96H24, C95H24:B, and C95H24 GQDs. However, in some cases, the reactivity toward oxygen reduction reaction (using an oxygen atom as a catalytic predictor) is slightly improved (e.g., Pd-8/C96H24, Pd-8/C95H24:B, Pd-9/C95H24:B, and Pd-10/C95H24 composites).