after model the elctrode material on DFT how we can tell about that this electrode material has chrging and discharging time cycle and also life time of battery electrode material mean how many years this electrode work?
Hi, maybe the scheme would be acceptable.
1. Choose the main reactions leading to destruction (when the electrode material loses its properties) of the electrode material in a charged (discharged) state.
2. Calculate the reaction barriers of these reactions using the DFT method.
3. To estimate that the most probable of them
4. Calculate the proportion of the volume of the electrode, which is subject to destruction due to the selected destructive processes in one cycle of charging - discharging
5. Extrapolate on multiple cycles until the destruction of the electrode reaches critical values for its functionality.
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