DFT informed electrochemical engineering modeling of nanostructured foil anode for next-generation batteries

A multiscale modeling approach is essential for new battery chemistry as it helps explain the system's underlying electrochemical properties and gives a better understanding of electrode chemistry. Interdigitated Eutectic Alloy anode (IdEA) is a promising candidate for next-generation batteries due to its high volumetric capacity (797 mAh/cm³). This Thesis investigates the chemistry of the ZTB (Zn-Sn-Bi) alloy anode system from a modeling perspective with inputs from experiments and first-principles calculations. It is essential to validate the experimental observations using a mathematical model, especially for nascent battery chemistry. A multiscale model for ZTB alloy anode is formulated using results from DFT simulations, transport in one dimension, and experimental findings. A moving phase front is observed when the eutectic alloy undergoes phase transition during charge/discharge. The results are validated with the experimental data, and the developed 1D model can qualitatively track the phase transition observed in the alloying anode. The use of techno-economic analysis explores the technological performance of this battery chemistry in the market.