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Updated: Oct 10, 2025

Electrochemical Impedance Spectroscopy as a Tool for Electrochemical Rate Constant Estimation
Published on: October 10, 2018
Estimation of electrochemical cell potentials and reaction energies using Fermi energies
Mohammad Mahdi Kalantarian1, Amir Haghipour2
1Ceramic Department, Materials and Energy Research Center, P.O. Box, Tehran, 31787-316, Iran. m.kalantarian@merc.ac.ir.
Abstract:
This paper suggests that cell voltage and reaction energy can be estimated using the difference between the Fermi energies of the products and reactants. DFT calculations for important Li-ion cathode case studies show that the Fermi approach is adequate. The GGA method makes better approximations than the GGA+U and internal energy approaches.
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