Theoretical modeling of carbon based electrodes for Li-ion batteries and super-capacitors

Efficient energy storage is becoming critical for many applications. The growing demand for long range hybrid and fully electrical vehicles brings high requirements for many parameters such as peak power, life cycle, charging time, energy per volume and many others. Different solutions in the form of new batteries, super capacitors and fuel cells are suggested to answer some of the requirements. A possible future solution for a car might include a combination of all of the above. Modern nanomaterials science plays a crucial role in designing novel energy storage devices of all kinds. Graphene, a single layer atomic material, and its different derivatives such as graphene oxides, hydrogenated graphene, and other graphene composites, are showing a promising role in producing highly efficient super capacitors and also as anode material in Li-ion batteries.

In my research I use theoretical modeling of materials to investigate processes that happen at a carbon based anode and its interface with the electrolyte during battery operation. I use computational tools such as Density Functional Theory (DFT), Molecular Dynamics (MD) and additional electrostatic and transport models to understand those processes and hopefully design better anode material. The complexity of the problem requires the usage of diverse theoretical tools as well as some development of new methods to do multi-scale modeling of those materials and processes. This work is done in collaboration with leading experimental groups in Israel and as part of a national effort to improve future energy storage possibilities.

A simulation cell of graphene on a silicon-carbide substrate (left) and its calculated band structure (right).