Abstract
The lack of understanding of the Li-ion deposition mechanism remains due to its complexity. However, the migration of the lithium ion from the electrolyte towards the Li metal deposition is heavily influenced by the evolution of its solvation complex along this pathway from bulk to surface. In this work, the desolvation and deposition dynamics near charged surfaces are studied to understand the electron transfer to the solvation complex that leads to the ion deposition We focus on the structural changes of the primary solvation shell as well as the energy barriers that the cation encounters through the diffusion pathway that is defined by the electrolyte and all its components including anions, additives, and solvents. Constrained molecular dynamics and cluster calculations with Density Functional Theory (DFT) are used to study the solvation complex changes and the thermodynamics behind those changes. The relevance of this work lies in identifying the role of each of the electrolyte component to facilitate or impede the ion mobility and the structural changes of the ions solvation complex towards a better understanding of ionic diffusion and deposition.
Published Version
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