"h2 sponge": Pressure as a means for reversible high-capacity hydrogen storage in nanoporous Ca-intercalated covalent organic frameworks

Fei Gao, Jia Tao Sun, Sheng Meng*

*此作品的通讯作者

科研成果: 期刊稿件文章同行评审

14 引用 (Scopus)

摘要

We explore the potential and advantages of Ca-intercalated covalent organic framework-1 (CaCOF-1) as a 3-dimensional (3D) layered material for reversible hydrogen storage. Density functional theory calculations show that by varying the interlayer distance of CaCOF-1, a series of metastable structures can be achieved with the interlayer distance falling in the range of 4.3-4.8 Å. When four hydrogen molecules are adsorbed on each Ca, a high hydrogen uptake of 4.54 wt% can be produced, with the binding energy falling in the ideal range of 0.2-0.6 eV per H2. While H2 absorption is a spontaneous process under H2 rich conditions, tuning the interlayer distance by reasonable external pressure could compress CaCOF-1 to release all of the hydrogen molecules and restore the material to its original state for recyclable use. This provides a new method for gradual, controllable extraction of hydrogen molecules in covalent organic frameworks, satisfying the practical demand for reversible hydrogen storage at ambient temperatures.

源语言英语
页(从-至)6319-6324
页数6
期刊Nanoscale
7
14
DOI
出版状态已出版 - 14 4月 2015
已对外发布

指纹

探究 '"h2 sponge": Pressure as a means for reversible high-capacity hydrogen storage in nanoporous Ca-intercalated covalent organic frameworks' 的科研主题。它们共同构成独一无二的指纹。

引用此