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Investigating the Effect of Functional Groups on the Performance of Graphene-Based Electrode for Capacitive Water Deionization Application Using Molecular Dynamics Method

Sayadi Kelemi, Amir Hossein | 2024

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 57874 (07)
  4. University: Sharif University of Technology
  5. Department: Materials Science and Engineering
  6. Advisor(s): Malek Khachatourian, Adrineh
  7. Abstract:
  8. The economic development and industrialization of human societies have led to excessive use of natural water resources, resulting in the depletion of these resources and threatening sustainable development and economic progress. In recent years, researchers have sought low-cost and environmentally friendly methods for water purification. One such method that has recently gained attention is capacitive deionization (CDI), which is the focus of this study. Using molecular dynamics simulations, this research examines the impact of hydroxyl and epoxy functional groups on the surface of electrodes on the diffusion coefficient of sodium and chloride ions in aqueous solutions. For this purpose, three types of electrodes with a 20% oxidation level and varying compositions of 0%, 50%, and 100% epoxy were fabricated and studied. The simulation system with electrodes containing 50% epoxy showed an approximately 20% increase in ion diffusion coefficient (1.0230 m2/s) compared to the other samples. This increase is attributed to the physical synergy between hydroxyl and epoxy functional groups on the electrode surface. The key factors contributing to this synergy include the formation of a hydration layer due to the presence of hydroxyl groups and the ion-trapping mechanism of epoxy groups, which together enhance ion mobility within the system
  9. Keywords:
  10. Capacitive Deionization ; Molecular Dynamic Simulation ; Mass Transfer ; Functionalized Graphene ; Surface Functionality ; Graphene Oxide Nanosheets

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