Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries

Content Provider	Semantic Scholar
Author	Dardenne, Nicolas Blase, Xavier Hautier, Geoffroy Charlier, Jean-Christophe Rignanese, Gian-Marco
Copyright Year	2015
Abstract	In the past decade, radical polymers have been confirmed as promising materials for secondary batteries. Thanks to their processability and structure diversity, their electronic properties can be rationally tuned. To this end, quantum-chemical methods could be used to predict the redox properties of new radical molecules and hence guide experiments. Here we test the agreement between theoretical and experimental reduction potentials for various nitroxide radical polymers. A method based on density functional theory is compared with the higher level many-body perturbation theory and to experimental values. The results indicate that this method allows for fast and accurate estimation of the open-cell voltage of these organic radical Li-ion batteries, suggesting that it would be sufficiently robust to extrapolate to theoretically designed nitroxide radicals.
Starting Page	23373
Ending Page	23378
Page Count	6
File Format	PDF HTM / HTML
DOI	10.1021/acs.jpcc.5b07886
Alternate Webpage(s)	https://perso.uclouvain.be/geoffroy.hautier/wp-content/papercite-data/pdf/dardenne2015.pdf
Alternate Webpage(s)	https://doi.org/10.1021/acs.jpcc.5b07886
Volume Number	119
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article