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Lithium-Ion Storage Mechanism in Metal-N-C Systems: A First-Principles Study
Zhiping Lin1, Yongqi Chen1, Qi Zhang1
1School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou 510006, China.
Abstract:
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.
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