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A study on mutual interaction between atomistic and macroscopic phenomena during electrochemical processes using FD-KMC model: Application to CV test in simple copper sulfate bath

Saedi, A ; Sharif University of Technology | 2006

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  1. Type of Document: Article
  2. DOI: 10.1016/j.jelechem.2006.04.025
  3. Publisher: Elsevier , 2006
  4. Abstract:
  5. A multiscale FD-KMC model has been developed to simulate the cyclic voltammetry test of a copper electrode in simple copper sulfate bath. In this coupled model, the FD code provides the cupric ion concentration on OHP for KMC code, while the KMC code provides the electrochemical properties of the copper electrode (surface activity and rate constants of redox reactions) as an input data for FD code. The changes in the electrode properties due to the atomistic phenomena (deposition dissolution and surface diffusion) have been studied for the present potentiodynamic system. The results showed that the CV process consists of some distinct stages, so that the electrode exhibits a specific morphology and electrochemical behavior in each one. © 2006 Elsevier B.V. All rights reserved
  6. Keywords:
  7. Computer simulation ; Concentration (process) ; Cyclic voltammetry ; Diffusion ; Dissolution ; Finite difference method ; Ions ; Monte Carlo methods ; Rate constants ; Redox reactions ; Surface phenomena ; Deposition dissolution ; Electrochemical properties ; Multiscale simulation ; Surface diffusion ; Copper compounds
  8. Source: Journal of Electroanalytical Chemistry ; Volume 592, Issue 1 , 2006 , Pages 95-102 ; 15726657 (ISSN)
  9. URL: https://www.sciencedirect.com/science/article/pii/S0022072806002488