Department of Materials Science

Writing with molecules: tip-induced ordering of N-heterocyclic olefins on copper

The interest in the modification of the surfaces chemical structure goes beyond the fundamental aspects of chemical science, toward relevant applications in the field of heterogeneous catalysis, photocatalysis, electrocatalysis, sensing, and microelectronics. Often this is performed by deposing on the surface organic molecules prone to form self-assembled monolayers. It is, however, evident how the possibility to form well-ordered molecular assemblies would pave the way toward new, relevant applications.

Computational Surface Science

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CompSurfLab is a computational laboratory devoted to the advanced simulation of surfaces and interfaces by means of first-principles calculations. In particular, we study the formation of ordered molecular structures on the surfaces of metals, oxides and dichalcogenides. First-principle simulations have a pivotal role in elucidating the type of chemical bond which is formed between surface and molecules, its stability, the mobility of the molecules, and the main interfacial physical properties (charge transfer, dipole moment). This information constitutes the basis to rationalize the surface chemical reactivity. This is often done on cooperation with experimental groups devoted to microscopic or spectroscopic studies.

Design and Characterization of Bidimensional Coordination Network

Bidimensional coordination network

This research line studies ordered bidimensional structures grown on various supports (metals, oxides, dichalcogenides). The interplay between the support and the network building blocks (metal atoms or small aggregates, and organic molecules, carbenes in particular) permits to tune its properties toward several possible applications: catalysis, electrocatalysis, sensing, optics, microelectronics. This research line is based on the use of computational tools to design new coordination networks, and support the interpretation of experimental results from scanning probe imaging and vibrational spectroscopy, also recurring to simulated spectra.

Simulation of physical and chemical properties of model catalysts and materials for electrochemical storage

graph of the reactiviy of supported metal nanoclusters

First-principles calculations and ab-initio molecular dynamics are applied to the simulation of physical and chemical properties of supported metal nanostructures for catalytic or electrocatalytic applications, functionalized carbon-based materials, or layered materials for the intercalations of metal cations in electrochemical storage. The simulations aim at unravelling the structure-property relationships and rationalize the trends in chemical reactivity.

Principal investigator

Prof. Sergio Tosoni

Nano-porous polymeric materials for selective COâ‚‚ capture from gas mixtures

Numerous global challenges involve the manipulation and capture of small gaseous molecules. A significant example is the need to reduce anthropogenic emissions of carbon dioxide (CO2), which harms the climate and the environment. Other issues include the possibility of capturing water vapour (H2O) from the atmosphere, transforming it into purified water accessible to all, and the potential for storing and transporting gases of industrial interest, such as methane (CH4) and hydrogen (H2), in a safer manner.

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