Materials for Energy Storage - Modeling Interfaces and Surfaces Event as iCalendar

30 November 2016

11am - 12pm

Venue: 303-STL1

Speaker: Notker Rösch, Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching, Germany and Institute of High Performance Computing, Agency for Science, Technology and Research, Singapore 138632, Singapore

Abstract: A key technology to replacing fossil fuels with renewable energy is the efficient storage as the amount of renewable energy generated does not correlate with the demand. Due to the enormous scale of energy production and demand only “chemical” energy storage will be relevant in the foreseeable future.1 There are several factors that need to be improved, e.g. the electrodes as well as the redox  carriers.

Nanoparticles that are decorating electrodes have been discussed as beneficial by lowering various barriers, which translate to lowered over-potentials. Using density functional methods we modeled the hydrogenation of small clusters on gold and copper surfaces as model system for hydrogen electrodes.2,3 We also modeled the initial discharge of a vanadium oxide system where we determined the polaron to be decisive in modeling the mobility of Li. We also studied computationally the characteristics in redox reactions of polyoxometallates. These well-defined metal-oxide particles may contain several redox active centers, hence are promising an increase in the energy density of redox flow batteries.

For more information about this topic, please see:

  • Larcher, D.; Tarascon, J.-M. Nat. Chem. 2014, 7, 19.
  • Santana, J. A.; Rösch, N. J. Phys. Chem. C 2012, 116, 10057.
  • Santana, J. A.; Rösch, N. Phys. Chem. Chem. Phys. 2012, 14, 16062.