Virtual high throughput screening confirmed experimentally: porous coordination polymer hydration.

Area of Science:

• Materials Science
• Chemistry
• Chemical Engineering

Background:

• Hydrothermal stability is critical for metal-organic frameworks (MOFs) in industrial applications with water presence.
• Designing MOFs with enhanced stability while retaining desired properties is a key challenge.

Purpose of the Study:

• To understand the relative hydrothermal stabilities of MOF materials.
• To enable the design of MOFs with improved stability for industrial applications.

Main Methods:

• Utilized quantum mechanical calculations based on cluster models.
• Employed combinatorial steaming methods to create a steam stability map.
• Validated computational predictions against experimental results.

Main Results:

• Achieved good agreement between molecular modeling predictions and experimental observations of MOF stability.
• Identified metal-linker bond strength as a crucial factor in hydrothermal stability.
• Demonstrated that framework flexibility is less critical than metal-linker bond strength.

Conclusions:

• The combined experimental and computational approach is a valid method for assessing MOF hydrothermal stability.
• Insights gained facilitate the rational design of MOFs with superior hydrothermal stability.
• Metal composition, linker functionality, framework dimensionality, and interpenetration influence MOF stability.