中国科学院重庆绿色智能技术研究院机构知识库

QQ客服 官方微博 反馈留言

	Conjugated two-dimensional covalent organic frameworks as the high-performance anode for lithium-ion batteries: Mechanism and prediction
	Zhou, Rui1; Liu, Shuangyi2,3; Huang, Yang2,3
	2023-11-30
摘要	It is significant in developing high-performance carbonaceous materials (CMs) for lithium-ion batteries (LIBs). The conjugated covalent organic frameworks (CCOFs), one subset of CMs, have spurred great research interest and possess great potential in the realm of negative electrode applications for LIBs. Many CMs and CCOFs are reported with highly anodic capacities outstripping that of graphite, and the underlying mechanism warrants further investigation. Herein, the mechanism of such high capacities is studied on an experimentally synthesized conjugated covalent organic framework (CCOF) by combing the first-principles calculation and electrochemical analysis. By probing the spatial and electronic interactions in the model CCOF during the lithiation process, the mechanism for the dense lithium arraying and concurrent lithiation behavior in CCOFs is revealed. And the microscopic origin of some electrochemical phenomena of CCOFs, such as the high capacity, lacking charging/ discharging plateaus, etc., are vividly comprehended. In addition, four analogous CCOFs are designed, and their electrochemical performances are briefly studied to verify the universality of the summarized mechanism. The critical factors of developing high-performance anodic CCOFs are predicted.
关键词	Conjugated covalent organic frameworks DFT calculation Lithiation mechanism Applied prediction
DOI	10.1016/j.apsusc.2023.158079
发表期刊	APPLIED SURFACE SCIENCE
ISSN	0169-4332
卷号	638页码:11
通讯作者	Zhou, Rui(20220094@nuc.edu.cn)
收录类别	SCI
WOS记录号	WOS:001047970700001
语种	英语