Computational Modeling of New Materials for Electrochemical Solar-to-Fuel Energy Conversion

23 August 2013 (Fri.) 15:45 - 16:30

4F seminar room (#431-2), MANA bldg., Namiki site

Dr. Stefano Fabris

CNR-IOM DEMOCRITOS and SISSA, Trieste, Italy

Computational Modeling of New Materials for Electrochemical Solar-to-Fuel Energy Conversion

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 the missing insight into the structure and function of some of the most promising candidate anodic materials for artificial leaf technologies.

In particular I will address three paradigmatic water-oxidation class of catalysts: i) Heterogeneous amorphous cobalt-phosphate (Co-Pi) nanoparticles based on earth-abundant elements. ii) Homogeneous molecular complexes based on single and multiple active metal centers, and iii) hybrid nanostructures consisting of molecular catalysts bound to functionalized conducting substrates. The calculated results allow for rationalizing the available experimental data and identify the origins of the high reactivity and stability of these novel catalysts.

Dr. Yoshitaka Tateyama(館山佳尚)