Abstract
Driven by the growing demand for large-scale electrochemical energy storage devices such as smart grids and electric vehicles, low-cost batteries with high energy density have become objects of intense research. In order to achieve high performance but low-cost and ecofriendly material, researchers started to study organic electrode materials, which only contain light and earth-abundant elements and shows very promising properties. Apart from generally lower prices and higher volumetric capacities, organic materials also have the advantages of higher recyclability and easier synthesis against inorganic compounds. This thesis is focused on the study of new materials derived from bio-sources, for the construction of eco-compatible Li-ions batteries. Currently, battery electrodes are solid-state transition metal oxide, which have a decidedly high cost of production and high CO2 emission. In the first part of the project, a computational screening of the potential molecules will be carried out, in particular ab initio calculation will provide useful information on both geometry and electronic structures of the molecules under investigation. From this data it will be possible to determine the materials with the best electrochemical parameters (redox potential, specific capacity). After the first in silico screening, the next step will be to synthesize and analyze the molecules that are most promising. Once the material has been synthesized, it will be possible to carry out first electrochemical tests, in order to get a more precisely overview on the molecules under examination. Tests are dived into two types: spectroscopic measurements, to effectively verify the structure of molecules synthesized in the laboratory, and electrochemical tests, such as cyclic voltammetry, able to get a first estimate about electrochemical properties. In the third part of the project, battery prototypes will be manufactured using the best candidate materials. The construction of the prototype allows to study fundamental battery parameters, such as redox potential, specific capacity and cycling stability. The data generated by battery prototypes give an insight about the potential application of the materials on the large-scale battery manufacturing