Nanostructured materials and computational catalysis

Group leaders: Simone Piccinin and Stefano Fabris

The group develops and applies state-of-the-art simulation techniques for the computer modeling of nanostructured materials.  The simulations are based on multiscale computational approaches combining density functional theory, empirical and semiempirical potentials, molecular dynamics, ab-initio thermodynamics and advanced free energy sampling techniques for activated events.

Our research is strongly oriented to real materials and processes, are pursued in close contact with the SISSA and ICTP groups, and are centered on the following topics:
- Computational materials science for energy conversion and storage
- Heterogeneous catalysis and chemical reactivity of metal and oxides surfaces and nanostructures 
- Organic and metal-organic molecular assemblies at surfaces
- Physics and chemistry of graphene
- Computational spectroscopy

The list of active projects includes catalytic and electro-catalytic systems for the solar-to-chemical energy conversion via artificial photosynthesis (homogeneous and heterogeneous water-splitting catalysts), for the chemical-to-electrical energy utilization in fuel cells (surface-supported metal nanoparticles and solid solutions at electrodes), and for the sustainable production of energy vectors via hydrocarbon reforming. 

The current research topics, which are integrated in 

- Relativistic effects in molecules and solids [A. Dal Corso (SISSA)]

- Numerical simulation of electronic excitations in complex molecular and nano-structured systems 
[S. Baroni (SISSA), P. Umari (UniPD)]

- Theory of molecular dispersion forces and new energy functionals for weak chemical bonds [S. de Gironcoli (SISSA)]