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论文类型：期刊论文

发表时间：2016-12-01

发表刊物：JOURNAL OF SOLID STATE CHEMISTRY

收录刊物：SCIE、EI、Scopus

卷号：244

页面范围：1-5

ISSN号：0022-4596

关键字：Covalent organic framework; Li-doped; Hydrogen adsorption; DFT; GCMC

摘要：Density Functional Theory (DFT) combines with grand canonical Monte Carlo (GCMC) simulations are performed to explore the effect of Li doping on the hydrogen storage capability of COF-320. The results show that the interaction energy between the H-2 and the Li-doped COF-320 is about three times higher than that of pristine COF-320. GCMC simulations are employed to study the hydrogen uptake of Li-doped COF-320 at ambient temperature, further confirm that the lithium doping can improve the hydrogen uptake at ambient temperature. Our results demonstrate that Li-doped COFs have good potential in the field of hydrogen storage. (C) 2016 Elsevier Inc. All rights reserved.