THEORY AND SIMULATION OF METAL/OXIDE NANO STRUCTURES FOR HETEROGENEOUS CATALYSIS
WG3 members: Stefano Fabris
The group develops and applies state-of-the-art simulation techniques for the computer modeling of nano structured reducible-oxide surfaces comprising metal clusters, lattice defects, and metal/oxides interfaces. 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.
The main activity concerns surfaces of CeO2 functionalized with metal atoms and clusters such as Pt, Au, Cu and Pd. We also investigate catalytic and electro-catalytic systems for the solar-to-chemical energy conversion via artificial photosynthesis (homogeneous and heterogeneous water-splitting catalysts) based on RuO2 nano particles.