Stability of Pd clusters supported on pristine, B-doped, and defective graphene quantum dots, and their reactivity toward oxygen adsorption: A DFT analysis

Abstract 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 (C 96 H 24 ), B-doped (C 95 H 24 :B), and defective (C 95 H 24 ) 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: C 95 H 24  > C 95 H 24 :B > C 96 H 24 , 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 C 96 H 24 , C 95 H 24 :B, and C 95 H 24 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 /C 96 H 24 , Pd 8 /C 95 H 24 :B, Pd 9 /C 95 H 24 :B, and Pd 10 /C 95 H 24 composites).