Theoretical and Computational Electrochemistry

This division of Electrochemistry employs theoretical and computational models to predict the electrochemical system behaviour and redesign the energy storage devices. The development of instrumental techniques necessitates the need for Computational tools for the data analysis. Too many options available for the choice of electrode, electrolyte and membrane separation materials makes it difficult to decide on the combination of the materials to be used while device fabrication. The density functional theory and molecular dynamics models are the simulation models used at nanoscale, while the finite element modelling can be used at a larger scale. First-principles computational methods can be used to study the energy landscape for intercalation and diffusion barriers of materials and thus provide new insights regarding ion transport phenomena, and explain electrochemical characteristics for the design of electrodes. The simulation models for the proton and electron transfer across the membrane in an electrochemical cell are Helmholtz model, Gouy-Chapman-Stern model, Helmholtz model, Tafel diagrams. The development of theoretical models and tools to account for the studies of coupling between charge transport and reactivity in porous films deposited on electrode surfaces.

  • Models of the electrochemical interphase
  • Molecular Dynamics Simulations of Ion Intercalation in Lithium Batteries
  • Modelling of Light Matter Interactions in Nano Electrochemistry

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