In silico design of efficient materials for next generation batteries (Mat4Bat)

Lithium-ion batteries have become indispensable in our daily lives, being used in nearly all electronic devices. They are also the power source in emergent electric vehicles, which represent a less polluting alternative to fossil fuel propelled cars. The electronics and computer industries invest a significant part of their budgets in developing batteries with longer lifetimes, more capacity and, at the same time, smaller in size than present ones. In the same vein, the automotive industry is searching for new batteries with energy densities similar to that of gasoline. This would allow electric vehicles to meet the growing requirements for long range and heavy duty transportation. In this respect, metal-air batteries (MABs) are promising candidates, although they suffer from several drawbacks that must be solved before they can enter the market. One of the biggest drawbacks that MABs face is the passivation (formation of a non-conducting interface) of the cathode during their discharge, which leads to the “sudden death” of the battery. Although a significant amount of experiments have been carried out to address the “sudden death” process, conclusive models that explain unambiguously the phenomenon remain elusive. These models are indispensable for designing a strategy able to circumvent the “sudden death” problem and to find new materials that help this purpose.
Ideal materials for a battery cathode should exhibit high energy density, long-term stability and high electrical conductivity. Designing materials with such properties efficiently cannot be done using Edisonian trial-and-error experimental strategies because they are too slow and expensive. It is necessary to gain a better comprehension of the basic processes taking place in the battery cathodes. Once the fundamental processes are understood, it is possible to search for the best materials candidates. An efficient way to do this is through computational screening of materials and dopants, an approach that has been shown to be very successful in other research areas such as heterogeneous catalysis and drug discovery. This is exactly what we propose to do in this project: To develop new theoretical tools and models for elucidating the fundamental nature of the electronic conduction in MABs cathodes and to find the optimal materials for achieving next generation, high capacity batteries. This approach provides an inexpensive and fast way to transform MABs from a promising technology to a reality. The latter will give electric vehicles the opportunity to compete on equal ground with fossil fuel based cars.
The research will be carried out at the Department of Energy at the Technical University of Denmark in collaboration with leading groups in the fields of battery development (Binghamton University and Massachusetts Institute of Technology in the USA) and computational simulations (University of Basque Country in Spain).