Three-Dimensional Triptycene-Functionalized Covalent Organic Frameworks with hea Net for Hydrogen Adsorption

Area of Science:

• Materials Science
• Chemistry
• Nanotechnology

Background:

• Designing three-dimensional covalent organic frameworks (3D COFs) with specific structures is challenging due to limited building blocks and identification difficulties.
• Predetermined topologies in 3D COFs are crucial for targeted applications.

Purpose of the Study:

• To report the first synthesis of 3D COFs with the non-interpenetrated hea net topology.
• To investigate the hydrogen (H2) adsorption properties of the synthesized COFs.

Main Methods:

• Utilized a combination of tetrahedral and triangular prism building units for COF synthesis.
• Employed Density Functional Theory (DFT) calculations to verify H2-COF interactions.

Main Results:

• Successfully synthesized two new 3D COFs, JUC-596 and JUC-597, featuring the non-interpenetrated hea net.
• JUC-596 achieved a record H2 adsorption capacity of 305 cm³/g (2.72 wt%) at 77 K and 1 bar.
• DFT calculations confirmed strong interactions between H2 and the COF material.

Conclusions:

• This work presents a successful rational design of functional 3D COFs guided by reticular chemistry.
• The synthesized COFs show significant potential for clean energy storage, particularly hydrogen storage.