<p>Two-dimensional (2D) materials have garnered significant interest within the scientific community due to their exceptional properties and promising applications across various technological fields. However, in recent years, the forefront of research has shifted from the study of the fundamental poperties of pure 2D crystals to the exploration of chemically modified forms, specifically doped 2D materials, and their interactions with other systems, such as molecules or surfaces.
The ability to create complex architectures at the nanoscale demands rational design more than ever. This design relies on a comprehensive understanding of the interactions between the objects constituting the interface and the underlying mechanisms relevant to the desired applications. In this regard, theoretical investigations can be valuable complementary tools to experimental work, but only if they can adequately describe the system under examination.
In this presentation, examples of heterointerfaces consisting of (doped) graphene and metal surfaces or molecules will be explored. These systems will be examined from both a fundamental understanding perspective and in terms of their applications in catalysis and gas-sensing. We employed state-of-the-art computational methods to model systems that are as</p>
