From ab initio to continuum methods to the screening of sodium-ion battery materials

Abstract

In the last 30 years, the lithium-ion batteries became the most used energy storage technology on the market, however, recent projections have shown that in the next decades the lithium could be scarce due to the increase in the battery demand. Due to the similarities with the lithium, the large abundance of the sodium in the planet, and the related costs of the materials used as battery components, the sodium-ion batteries have been considered promissory candidates for the replacement of the lithium-ion batteries. Although Na+ and Li+ present chemical similarities, the sodium-ion batteries present some incompatibilities with the materials used as commercial electrodes in the lithium-ion batteries. The graphite anodes present poor sodium intercalation due to thermodynamic incompatibilities, while the transition metal oxides cathodes present relative instabilities due to the phase changes caused by the modifications of the Na+ concentrations at the electrochemical cycle. For the electrolytes, the main drawback in relation to the Li+ batteries are the undesirable reactions at the anode surface and the Solid Electrolyte Interface (SEI) formation. Therefore, it is evident the necessity of the development of new specific materials for sodium-ion batteries. The present project has as aim the multiscale computational screening from ab initio methods until continuum calculations for specific materials for anodes and electrolytes for sodium-ion batteries. The choice of the multiscale computational approach is based on the ease to access atomistic information and the correlation with experimental data, along with the low costs involved and the possibility to test a large range of materials. With the development of a multiscale methodology for the study of sodium-ion batteries, also will be possible to perform the study concerning different batteries types, such as K, Ca and Mg. (AU)