Water exchange dynamics of lithium(I) ion in aqueous solution
Article Abstract:
The water exchange dynamics of the fourfold coordinated first hydration shell of the lithium(I) ion is analyzed by both direct and umbrella sampling QM/MM-MD classical molecular dynamics (MD) simulations. QM/MM-MD umbrella sampling simulations have predicted an exchange rate constant that is obtained from classical transition-state theory and the first-shell ligands exchange via an associatively activated mode.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Lithium ethylene dicarbonate identified as the primary product of chemical and electrochemical reduction of EC in 1.2 M LiPF6/EC:EMC electrolyte
Article Abstract:
Lithium ethylene dicarbonate was chemically synthesized and its Fourier transform infrared (FTIR) spectroscopy was obtained and compared with that of surface films formed on Ni after cyclic voltammetry in 1.2 M LiPF6/EC:EMC electrolyte. The result reveals that lithium ethylene dicarbonate in experimental FTIR spectroscopy would serve as a reference for solid electrolyte interphase components identification.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Lithium ion phase-transfer reaction at the interface between the lithium manganese oxide electrode and the nonaqueous electrolyte
Article Abstract:
The lithium ion phase-transfer reaction between the spinel lithium manganese oxide electrode and a nonaqueous electrolyte was investigated by the ac impedance spectroscopic method. The dependence of the impedance spectra on the electrochemical potential of the lithium ion in the electrode, the lithium salt concentration in the electrolyte, the kind of solvent, and the measured temperature were examined.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
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