Dr. Stefano Fabris, DEMOCRITOS Center, CNR-IOM Institute, Trieste, Italy

Computational Modeling of Nanostructured Materials for Solar-driven Fuel Production

The conversion and storage of solar energy into chemical fuels rely on finding novel catalytic materials for the electrochemical splitting of water. These catalysts should be stable, inexpensive, efficient and easily integrable in photovoltaic units. In this talk I will present an overview of how state-of-the-art computational modeling can provide key guidelines for the rational design of superior molecular catalysts and composite materials designed with a bottom up approach and atomic control.

In particular I will address three paradigmatic water-oxidation class of catalysts: i) Heterogeneous amorphous cobalt-phosphate nanoparticles based on earth-abundant elements¹; ii) Homogeneous molecular complexes based on single and multiple active metal centers²; and iii) hybrid nanostructures consisting of molecular catalysts bound to functionalized conducting substrates⁵. The calculated results^6-8 allow for rationalizing the available experimental data and identify correlations among the mechanism of reaction, thermodynamic efficiency, and local structure of the active sites, thus shedding light on the
origins of the high reactivity and stability of these novel catalysts.

1. M.W. Kanan and D.G. Nocera, Science 321, 1072 (2008).
2. A. Sartorel et al. J. Am. Chem. Soc. 130, 5006 (2008); Y. Geletti et al. Angew. Chem. Int. Ed. 47, 3896 (2008); F.M. Toma et al., Nature Chemistry 2, 826 (2010).
3. S.W. Kohl et al., Science 324, 74 (2009).
4. S. Piccinin and S. Fabris, Phys. Chem. Chem. Phys. 13, 7666 (2011)
5. C. Ma, S. Piccinin and S. Fabris, ACS Catalysis 2, 1500 (2012)
6. Changru Ma, Simone Piccinin, and Stefano Fabris, Phys Chem Chem Phys 16, 5333 (2014) [7] X.L. Hu, A. Laio, S. Piccinin, and S. Fabris, ACS Nano 6, 10497 (2013) [8] S. Piccinin, A Sartorel, M. Bonchio and S. Fabris,PNAS 110, 4917-4922 (2013)