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Lithium-Ion Storage Mechanism in Metal-N-C Systems: A First-Principles Study

[Image: see text] In metal-N-C systems, doped metals have an obvious valence change in the process of Li-ion deintercalation, which is in agreement with the operational principle of traditional anode materials. Doped metals will transfer some electrons to the neighboring N atoms to improve the valen...

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Detalles Bibliográficos
Autores principales: Lin, Zhiping, Chen, Yongqi, Zhang, Qi, Bai, Lingling, Wu, Fugen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8793052/
https://www.ncbi.nlm.nih.gov/pubmed/35097259
http://dx.doi.org/10.1021/acsomega.1c04673
Descripción
Sumario:[Image: see text] In metal-N-C systems, doped metals have an obvious valence change in the process of Li-ion deintercalation, which is in agreement with the operational principle of traditional anode materials. Doped metals will transfer some electrons to the neighboring N atoms to improve the valence state. Along with Li adsorption, the charge transferred to the nearest N or C from Li is less compared to that transferred to the doped metal. Hence, doped metals have an obvious valence change in the process of Li-ion deintercalation, and doped N just serves as a container for holding electrons. The local states of C and N p electrons in the Co-N-C structure can be fully destroyed, which can effectively improve the electronic properties of graphene.