Pt-based graphene quantum dots for water dissociation

• Published in: Journal of physics. Condensed matter 2024-06, Vol.36 (38), p.383002
• Main Authors: Belletti, G D, Goncebat, L, Schmickler, W, Colombo, E, Quaino, P
• Format: Article
• Language: English
• Subjects: graphene; quantum dots; theory; water dissociation
• ISSN: 0953-8984; 1361-648X; 1361-648X
• DOI: 10.1088/1361-648X/ad577e

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 Pt nanoparticle adsorbed on the edge of the GQD exhibits favorable energetics, leading to a promising catalytic material.