共价有机骨架/碳纳米管复合材料中锂离子吸附与传输特性的分子模拟

doi:10.12066/j.issn.1007-2861.2224

Abstract

Abstract:

In this study, the adsorption and transport properties of the lithium ion (Li$^{+})$ in a covalent organic framework/carbon nanotube composite (COF@CNT) are investigated through molecular simulation. The adsorption sites and sequence of Li$^{+}$ are defined and the corresponding adsorption energy is obtained. In addition, apparent change in the morphology of the COF@CNT is identified. When saturated adsorption is reached, the volumetric change rate of the COF@CNT is only 0.25. Simultaneously, the average voltage is maintained at greater than 2.00 V, and the theoretical capacity reaches as high as1402.47 mAh/g. Finally, the electronic conductivity of Li$^{+}$ inside the COF@CNT exceeds that in a pure CNT. The results of this study can provide a theoretical basis for the practical application of these systems.

Key words: covalent organic framework, carbon nanotube, lithium ion, adsorption and transport, molecular simulation

CLC Number:

O242.1

XU Yi, CUI Zhiyuan, WU Fan, YUAN Bin. Adsorption and transport properties of the lithium ion in a covalent organic framework/carbon nanotube composite by molecular simulation[J]. Journal of Shanghai University（Natural Science Edition）, 2022, 28(1): 91-101.

Figures/Tables 12

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Adsorption and transport properties of the lithium ion in a covalent organic framework/carbon nanotube composite by molecular simulation

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