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• W4294025658 endingPage "108318" @default.
• W4294025658 startingPage "108318" @default.
• W4294025658 abstract "Aimed at the exploration of novel electrode materials for lithium ion batteries (LIBs), this work investigated by molecular simulation the adsorption and transport properties of lithium ion (Li+) in the composite materials formed by covalent organic frameworks (COFs) separately with single-walled carbon nanotubes (SWCNTs) and double-walled carbon nanotubes (DWCNTs) (COF@SWCNT, COF@DWCNT). Results show that all the Li+ adsorption processes can be divided into five stages, of which the most stable is the first stage on the nitrogen site. During the adsorption processes, the maximum volumetric change rates of COF@SWCNT and COF@DWCNT are separately 0.25 and 0.29, and their average voltages can be maintained above 2.00 V and 2.50 V, respectively. In addition, the Li+ conductivities inside the COF@SWCNT and the COF@DWCNT are both greater than the experimental data of a simple SWCNT. It can be seen that both of the COF@SWCNT and the COF@DWCNT can meet the basic requirements of LIBs electrode materials, and the increase in the layer number of CNTs is conducive to improving the average voltage and the Li+ conductivity of the composite. More importantly, the origin of corresponding synergistic effects can be preliminarily confirmed through quantum mechanics calculations. This work may pave the way to the development of composite electrode materials for LIBs." @default.
• W4294025658 created "2022-09-01" @default.
• W4294025658 creator A5005968118 @default.
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• W4294025658 date "2022-12-01" @default.
• W4294025658 modified "2023-09-29" @default.
• W4294025658 title "Investigation on the adsorption and transport properties of lithium ion in the covalent organic framework/carbon nanotube composite by molecular simulation" @default.
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• W4294025658 doi "https://doi.org/10.1016/j.jmgm.2022.108318" @default.
• W4294025658 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36088766" @default.
• W4294025658 hasPublicationYear "2022" @default.
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