Directory
Dr. C. ARAUJO
| When |
Mar 18, 2015 à 11:00 AM |
|---|---|
| Where |
Amphi F |
| Contact |
Ivan Rivalta |
First-principles Design of Organic Compounds for Sustainable Energy Storage
http://www.physics.uu.se/en/page/dr-c-moyses-araujo
The design of novel organic functional materials stands out as a promising strategy in the development of sustainable and environmentally friendly energy storage devices. Three distinct pathways will be discussed in this presentation based on first-principles theory. The first one is the design of organic fuels for regenerative fuel cell/flow battery. A strategy based on the assessment of thermodynamic properties and energy densities of hydrogenation reactions led to the identification of promising organic carriers that could outperform the hydrogen fuel cell. Secondly, the design of conducting redox polymers (conducting polymers with incorporated redox active moieties) for organic batteries will be presented. A computational screening protocol has been developed and verified against electrochemical experiments. The theoretical approach combines density functional assessment of the free energies, thermodynamics cycles and self-consistent reaction field method for the solvation effects. Finally, recent developments on the design of stable electrochemical interfaces made of lithium metal protected by polymer membranes for high-energy density batteries will be discussed.