Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries
(2018) Computational Materials Science — Vol. 143, p. 27-31 (2018)
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- Abstract
- In this work, density functional theory is used to predict the voltage of newly designed PTMA-based radical molecules. Organic radical molecules have recently been tested as promising materials for secondary batteries due to their processability and structural diversity. In order to tune the redox potentials, we investigate the substitution of functional groups on the actual TEMPO organic radical. Our firstprinciples simulations predict voltages ranging between 3.4 and 6.2 V allowing for a fine-tuning of the corresponding voltage for specific needs.
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Citations
Dardenne, N., Hautier, G., Gohy, J.-F., Charlier, J.-C., & Rignanese, G.-M. (2018). Ab initio calculations of open cell voltage in newly designed PTMA-based Li-ion organic radical batteries. Computational Materials Science, 143, 27-31. https://doi.org/10.1016/j.commatsci.2017.10.038 (Original work published 2018)