Quantum‐Chemical Study of the FeNCN Conversion‐Reaction Mechanism in Lithium‐ and Sodium‐Ion Batteries

We report a computational study on 3d transition‐metal (Cr, Mn, Fe, and Co) carbodiimides in Li‐ and Na‐ion batteries. The obtained cell voltages semi‐quantitatively fit the experiments, highlighting the practicality of PBE+U as an approach for modeling the conversion‐reaction mechanism of the FeNCN...

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Detalles Bibliográficos
Autores principales: Chen, Kaixuan, Fehse, Marcus, Laurita, Angelica, Arayamparambil, Jeethu Jiju, Sougrati, Moulay Tahar, Stievano, Lorenzo, Dronskowski, Richard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7065120/
https://www.ncbi.nlm.nih.gov/pubmed/31828910
http://dx.doi.org/10.1002/anie.201914760

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7065120/
https://www.ncbi.nlm.nih.gov/pubmed/31828910
http://dx.doi.org/10.1002/anie.201914760

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