Journal
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
Volume 160, Issue 11, Pages A2160-A2165Publisher
ELECTROCHEMICAL SOC INC
DOI: 10.1149/2.074311jes
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Funding
- Elements Strategy Initiative for Catalyst & Batteries (ESICB)
- Elements Strategy Initiative to Form Core Research Center program from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan
- CREST, Japan Science and Technology (JST) Agency
- Computational Materials Science Initiative (CMSI) from MEXT
- Research Institute for Science and Engineering (RISE), Waseda University
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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. (C) 2013 The Electrochemical Society. All rights reserved.
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