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Title: A molecular Debye-Hückel approach to the reorganization energy of electron transfer reactions in an electric cell

Electron transfer near an electrode immersed in ionic fluids is studied using the linear response approximation, namely, mean value of the vertical energy gap can be used to evaluate the reorganization energy, and hence any linear response model that can treat Coulomb interactions successfully can be used for the reorganization energy calculation. Specifically, a molecular Debye-Hückel theory is used to calculate the reorganization energy of electron transfer reactions in an electric cell. Applications to electron transfer near an electrode in molten salts show that the reorganization energies from our molecular Debye-Hückel theory agree well with the results from MD simulations.
Authors:
 [1] ;  [2] ;  [3]
  1. Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Normal College, Guiyang, Guizhou 550018 (China)
  2. (United States)
  3. Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States)
Publication Date:
OSTI Identifier:
22436534
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTRODES; ELECTRON TRANSFER; ENERGY GAP; INTERACTIONS; MOLTEN SALTS; SIMULATION