Computer-aided discovery of connected metal-organic frameworks.

Area of Science:

• Materials Science
• Chemistry
• Crystallography

Background:

• Composite metal-organic frameworks (MOFs) present challenges in design due to complex interfaces.
• Achieving rational design of MOF composites is crucial for advanced material applications.

Purpose of the Study:

• To develop a joint computational and experimental workflow for screening and identifying optimal MOF pairs for seamless integration.
• To demonstrate a novel method for designing MOF@MOF composites with predictable interfaces.

Main Methods:

• Utilized a computational workflow to screen thousands of MOF combinations.
• Identified MOF pairs where metal nodes of one MOF coordinate with linkers of a second MOF.
• Synthesized predicted MOF pairs using experimental techniques.

Main Results:

• Successfully synthesized six MOF pairs (e.g., HKUST-1@MOF-5, UiO-67@MIL-88B(Fe)) predicted by the workflow.
• Achieved clean, single-crystalline MOF@MOF structures, validating the design approach.
• Demonstrated the ability to form coordination bonds between metal nodes and linkers of different MOFs.

Conclusions:

• The joint computational/experimental workflow effectively accelerates the discovery of novel MOF composites.
• This approach enables rational design of MOF@MOF materials with predictable and controllable interfaces.
• The findings provide a foundation for developing MOF composites for various potential applications.