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 severalimportant technological reactions. Furthermore, selecting an appropriate support has thepotential to enhance the catalytic activity of these materials. In this study, we investigate Ptnanoparticles deposited on quantum dots using quantum chemical calculations. We explore theutilization of low-dimensional carbonaceous support by employing graphene quantum dots(GQDs), which offer abundant active sites, such as edges, and diverse conformations. Thisprovides excellent tuning possibilities for both chemical and physical properties. Our goal is togather information on the alterations in electronic properties, charge redistribution and reactivityof platinum particles on GQD, also analyzing their potential role as catalysts in the waterdissociation reaction. Based on thermodynamic and kinetic considerations, our calculationssuggest that a Pt3 nanoparticle adsorbed on the edge of the GQD exhibits favorable energetics,leading to a promising catalytic material.