Challenge: Batteries, especially those based on lithium-ion technologies, 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. In this respect, metal-air batteries are promising candidates.
Idea: Most of the efforts mentioned above are focused on new materials development for the different battery components, particularly for the electrodes and the electrolyte. In the specific case of the battery electrodes, an ideal material should exhibit high energy density, long-term stability and high electrical conductivity. In order to design materials with such properties efficiently, traditional trial-and-error experimental strategies are too slow and expensive. It is therefore necessary to gain a better comprehension of the basic processes taking place in the battery electrodes. 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.
Your task: You will carry out a screening of possible dopants to improve the performance of the state-of-the-art Li-ion and metal-air cathode materials.
Left. Illustration of the working principle of a Lithium-ion battery. Anode: Li ions intercalated in graphite. Cathode: Li+ ions intercalated in an olivine structure. Red arrows show particle fluxes during the recharge, whereas black ones indicate the discharge. Right. The same illustration for a Lithium-air battery, with a metallic Li anode and a porous carbon cathode where LixOy is formed during the discharge.
Contact
Juan Maria García Lastra: jmgla@dtu.dk
Tejs Vegge: teve@dtu.dk