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Updated: Dec 30, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Covalent organic framework with high capacity for the lithium ion battery anode: insight into intercalation of Li
Lei Fang1, Xinrui Cao2, Zexing Cao1
1State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, People's Republic of China.
Abstract:
Covalent organic frameworks (COFs) generally have high stability, large charge capacity and wide ion diffusion paths, and they may serve as the potential electrode materials for lithium ion batteries. Here we explored the structural, electronic, and lithium-storage properties of the newly synthesized NUS-2 COF material by first-principles calculations. The present results indicate that the micropore environment and the presence of the carbonyl oxygens in the NUS-2 COF can prevent the formation of lithium dimer and the aggregation of lithium bulk, which can improve lithiation efficiency. The predicted maximum theoretical capacity is as high as 742.8 mAh g-1 and the average cell voltage varies from 3.35 V for Li@NUS-2 to 2.04 V for 14Li@NUS-2, suggesting that the NUS-2 COF material should be a quite suitable lithium-storage anode material.
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