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

Overview

Journal ACS Omega

Publisher American Chemical Society

Specialty Chemistry

Date 2022 Jan 31

PMID 35097259

Authors

Zhiping Lin

Yongqi Chen

Qi Zhang

Lingling Bai

Fugen Wu

Affiliations

Soon will be listed here.

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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