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

abstract

  • © 2019 Elsevier Masson SASA DFT-based study was carried out to investigate the ground-state structures and properties of Pdn (n = 3¿10) clusters, the stability of Pdn (n = 3¿10) clusters supported on pristine (C96H24), B-doped (C95H24:B), and defective (C95H24) graphene quantum dots (GQDs), and their reactivity of the Pdn (n = 8¿10) on GQDs toward oxygen adsorption. The calculated ground-state structures and properties for the Pdn (n = 3¿10) clusters are consistent with the previous studies. The stability of Pdn (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., Pd8/C96H24, Pd8/C95H24:B, Pd9/C95H24:B, and Pd10/C95H24 composites).

publication date

  • July 1, 2019