A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite

• 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.

Figure optionsDownload as PowerPoint slide