Abstract
The project aims at the following main objectives: 1) computational study of different self-healing binders leading to an in-deep understanding of the structural and chemical mechanisms involved in the self-healing process; 2) theoretical and experimental comparison of the relevant properties of different binders; 3) identification of binder modifications that could lead to a better performance; 4) Test and characterization of the resulting electrodes and cells; 5) test of the predictive capability of the simulations. The computational scheme is based on a new multi-scale protocol including studies of anode charge and discharge simulations with conceptually different binders using classical molecular dynamics and Reax-FF force fields followed by a DFT refinement of the lowest energy structures. The calculated properties (stability, adhesion to anode surfaces, ionic diffusion, rheological properties) will be compared to the experimental results of physicochemical analysis (adhesion and cohesion tests, rheological tests, scanning electron microscopy, different kind of spectroscopies, thermogravimetric and differential calorimetry analyses, etc. ), and electrochemical characterization (cyclic voltammetry, galvanostatic charge/discharge cycles, impedance spectroscopy) of the binder and of the electrode.
Scientific responsible for the Department
Catia Arbizzani (Resp. Locale e Substitute PI)
Partnership
Università di Modena e Reggio (UNIMORE)
Politecnico di Torino (POLITO)