Estimation of electrochemical cell potentials and reaction energies using Fermi energies
Literature Information
Mohammad Mahdi Kalantarian, Amir Haghipour
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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Physical Chemistry Chemical Physics

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![2,6-Bis({(2R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4-methylphenol structure 2,6-Bis({(2R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4-methylphenol structure](https://static.chemtradehub.com/structs/877/877395-58-9-70bf.webp)