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

Journal Article · Tue Oct 07 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4896763· OSTI ID:22436534

Xiao, Tiejun ^[1]; Song, Xueyu ^[2]

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1. Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Normal College, Guiyang, Guizhou 550018 (China)
2. Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States)

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.

• OSTI ID: 22436534
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ELECTRODES
ELECTRON TRANSFER
ENERGY GAP
INTERACTIONS
MOLTEN SALTS
SIMULATION