抄録
De-solvation of a Li ion at an electrode/electrolyte interface can be the rate-determining step of the reaction in lithium-ion secondary batteries. The present study theoretically evaluates the de-solvation energies of Li, Na, and Mg ions to organic electrolyte solvents. The Na-ion complexes revealed commonly smaller de-solvation energies compared to the Li-ion complexes due to the weaker Lewis acidity, while the solvation structures were similar to each other. The Mg-ion complexes showed remarkably larger de-solvation energies because of the double positive charge. The increase of coordination number, which was associated with the change in the solvation structure, was observed for the Mg-ion complexes. Detailed analysis revealed good correlations between the de-solvation energies and the electrostatic potentials made by the solvents, as well as the chemical hardness of the solvents.
| 元の言語 | English |
|---|---|
| ジャーナル | Journal of the Electrochemical Society |
| 巻 | 160 |
| 発行部数 | 11 |
| DOI | |
| 出版物ステータス | Published - 2013 |
Fingerprint
ASJC Scopus subject areas
- Electrochemistry
- Electronic, Optical and Magnetic Materials
- Materials Chemistry
- Surfaces, Coatings and Films
- Renewable Energy, Sustainability and the Environment
- Condensed Matter Physics
これを引用
Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents. / Okoshi, Masaki; Yamad, Yuki; Yamad, Atsuo; Nakai, Hiromi.
：: Journal of the Electrochemical Society, 巻 160, 番号 11, 2013.研究成果: Article
}
TY - JOUR
T1 - Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents
AU - Okoshi, Masaki
AU - Yamad, Yuki
AU - Yamad, Atsuo
AU - Nakai, Hiromi
PY - 2013
Y1 - 2013
N2 - De-solvation of a Li ion at an electrode/electrolyte interface can be the rate-determining step of the reaction in lithium-ion secondary batteries. The present study theoretically evaluates the de-solvation energies of Li, Na, and Mg ions to organic electrolyte solvents. The Na-ion complexes revealed commonly smaller de-solvation energies compared to the Li-ion complexes due to the weaker Lewis acidity, while the solvation structures were similar to each other. The Mg-ion complexes showed remarkably larger de-solvation energies because of the double positive charge. The increase of coordination number, which was associated with the change in the solvation structure, was observed for the Mg-ion complexes. Detailed analysis revealed good correlations between the de-solvation energies and the electrostatic potentials made by the solvents, as well as the chemical hardness of the solvents.
AB - De-solvation of a Li ion at an electrode/electrolyte interface can be the rate-determining step of the reaction in lithium-ion secondary batteries. The present study theoretically evaluates the de-solvation energies of Li, Na, and Mg ions to organic electrolyte solvents. The Na-ion complexes revealed commonly smaller de-solvation energies compared to the Li-ion complexes due to the weaker Lewis acidity, while the solvation structures were similar to each other. The Mg-ion complexes showed remarkably larger de-solvation energies because of the double positive charge. The increase of coordination number, which was associated with the change in the solvation structure, was observed for the Mg-ion complexes. Detailed analysis revealed good correlations between the de-solvation energies and the electrostatic potentials made by the solvents, as well as the chemical hardness of the solvents.
UR - http://www.scopus.com/inward/record.url?scp=84894037385&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84894037385&partnerID=8YFLogxK
U2 - 10.1149/2.074311jes
DO - 10.1149/2.074311jes
M3 - Article
AN - SCOPUS:84894037385
VL - 160
JO - Journal of the Electrochemical Society
JF - Journal of the Electrochemical Society
SN - 0013-4651
IS - 11
ER -