| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 178738 | Electrochemistry Communications | 2016 | 5 Pages |
•A novel approach to theoretically determine the intercalation entropy and enthalpy in intercalation compounds is proposed.•The intercalation entropy and enthalpy in the Li-graphite intercalation system is calculated.•A good agreement between theoretical predictions and experimental results from the literature is found.
Intercalation compounds play a fundamental role to increase the capabilities of electrochemical cells to store energy. A new computational model is developed to calculate the intercalation entropy and enthalpy in electrochemical intercalation compounds. The new methodology is applied to the intercalation of lithium ions into graphite, finding a good agreement with experimental measurements. The main features of the experimental data are correctly reproduced, including the step in the intercalation entropy and enthalpy for the stage II to stage I transition.
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