Intercalation Voltage

Goal

To calculate the average open-circuit voltage (OCV) of an intercalation cathode material (e.g., Li$_x$M$_y$O$_z$) by computing the energy difference between the fully intercalated (charged) and de-intercalated (discharged) states.

The average voltage $V$ is given by: $$V = -\frac{E(\text{full}) - E(\text{empty}) - n \mu_{\text{metal}}}{n}$$ where $E$ is the total energy, $n$ is the number of intercalated ions, and $\mu_{\text{metal}}$ is the chemical potential per atom of the bulk metal.

Instructions

1. Prepare Structures:
   • Obtain the fully intercalated structure (e.g., LiFePO$_4$)
   • Create the de-intercalated structure by removing intercalating ions: