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Computational study of polymer on zinc battery
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School of Chemical Engineering |
Master's thesis
Electronic archive copy is available via Aalto Thesis Database.
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en
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43
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Abstract
Zinc-based aqueous batteries are gaining prominence as safe, cost-effective, and sustainable alternatives to lithium-ion batteries. More studies have been presented due to these advantages. However, common challenges for rechargeable batteries, such as dendritic growth, hydrogen evolution reactions (HER), and surface passivation, are still significantly limiting the performance and reliability of zinc batteries. Due to the unique property of zinc ions, the dendrite growth has become one of the main constraints.
This thesis presents a comprehensive computational investigation into the role of gel polymer electrolytes (GPEs) on the zinc electrode surface. Using Density Functional Theory (DFT) implemented via GPAW, the study evaluates the binding interactions between zinc surfaces and common GPEs, including poly(acrylic acid) (PAA), polyacrylamide (PAM), and poly(vinyl alcohol) (PVA). Simulations reveal that these polymers can form stable bonds with the zinc electrode, effectively reducing the zinc atom diffusion to impede dendrite formation. Nudged Elastic Band (NEB) methods further investigate the energy barriers of zinc ion migration created by hydroxyl ions and the possible sources of hydroxyl ions during battery operation. The findings demonstrate the effectiveness of polymer-electrolyte interactions in suppressing dendritic growth, therefore extending battery life and safety. This work provides valuable mechanistic insights for designing high-performance, dendrite-free zinc batteries through electrolyte optimisation.