Department of Materials Science
Hydrogen is a clean and sustainable energy carrier that supports the large-scale integration of intermittent renewable energy sources, provides renewable fuels for heavy-duty transportation, and enables deep decarbonization of hard-to-abate industrial sectors. Among various water electrolysis technologies, anion-exchange membrane water electrolyzers (AEM-WEs) offer several actual or anticipated advantages.
Traditional theories of magnetism distinguish between ferromagnetic materials (such as those used to make fridge-magnets) – in which the spins of electrons align to produce a net magnetization below a critical temperature – and antiferromagnetic materials, where the spins of neighboring sites are aligned in opposite directions, resulting in a zero net magnetization.
It is always time to talk about ice, even in these hot summer days. If you fancy a smooth ice cream, then you may know that its texture can be controlled by a specific class of natural materials, i.e. carbohydrates. Specifically, polysaccharides, biopolymers consisting of long chain of saccharides, commonly known as sugars, can be used to control the size of ice crystals (spoiler: you want them to be as small as possible for a smooth ice cream).
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.
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.
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.
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.
Prof. Sergio Tosoni
Mohsin Muhyuddin, a PhD in Materials Science and Nanotechnology, has won the Engitec Technologies Doctoral Award from the Electrochemistry Division of the Italian Chemical Society.