Pt-based graphene quantum dots for water dissociation

BELLETTI, G D; GONCEBAT, L; SCHMICKLER, W; COLOMBO, E; QUAINO, P

JOURNAL OF PHYSICS CONDENSED MATTER

IOP PUBLISHING LTD

Año: 2024 vol. 36

0953-8984

It is widely recognized that Pt nanostructures exhibit favorable catalytic properties for several important technological reactions. Furthermore, selecting an appropriate support has the potential to enhance the catalytic activity of these materials. In this study, we investigate Pt nanoparticles deposited on quantum dots using quantum chemical calculations. We explore the utilization of low-dimensional carbonaceous support by employing graphene quantum dots (GQDs), which offer abundant active sites, such as edges, and diverse conformations. This provides excellent tuning possibilities for both chemical and physical properties. Our goal is to gather information on the alterations in electronic properties, charge redistribution and reactivity of platinum particles on GQD, also analyzing their potential role as catalysts in the water dissociation reaction. Based on thermodynamic and kinetic considerations, our calculations suggest that a Pt3 nanoparticle adsorbed on the edge of the GQD exhibits favorable energetics, leading to a promising catalytic material.