Theoretical Analysis on De-Solvation of Lithium, Sodium, and Magnesium Cations to Organic Electrolyte Solvents
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 reveale...
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| Published in | Journal of the Electrochemical Society Vol. 160; no. 11; pp. A2160 - A2165 |
|---|---|
| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
The Electrochemical Society
01.01.2013
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| Online Access | Get full text |
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| Abstract | 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. |
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| AbstractList | 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. |
| Author | Yamada, Atsuo Okoshi, Masaki Nakai, Hiromi Yamada, Yuki |
| Author_xml | – sequence: 1 givenname: Masaki surname: Okoshi fullname: Okoshi, Masaki organization: Waseda University Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Tokyo 169-8555, Japan – sequence: 2 givenname: Yuki surname: Yamada fullname: Yamada, Yuki organization: Kyoto University ESICB, Kyotodaigaku-Katsura, Kyoto 615-8520, Japan – sequence: 3 givenname: Atsuo surname: Yamada fullname: Yamada, Atsuo organization: Kyoto University ESICB, Kyotodaigaku-Katsura, Kyoto 615-8520, Japan – sequence: 4 givenname: Hiromi surname: Nakai fullname: Nakai, Hiromi organization: Japan Science and Technology Agency CREST, Kawaguchi, Saitama 332-0012, Japan |
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| Snippet | 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... |
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| Title | Theoretical Analysis on De-Solvation of Lithium, Sodium, and Magnesium Cations to Organic Electrolyte Solvents |
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