Zr-MOFs

Zr-MOFs performs large-scale structural refinement and computational screening of zirconium-based metal–organic frameworks to evaluate gas separation properties, with emphasis on H₂S/CH₄ separation using a database of over 182 experimentally synthesized structures containing at least ten coordinated Zr₆O₈ inner cores.

Key Features:

• Structural Optimization: Employs periodic density functional theory (DFT) calculations alongside molecular mechanics to optimize crystalline Zr-MOF structures.
• Database Diversity: Maintains a database of over 182 experimentally synthesized Zr-MOFs characterized by at least ten coordinated Zr₆O₈ inner cores, covering diverse topologies, pore sizes, and functionalities.
• Computational Screening: Performs large-scale computational screening to evaluate gas separation properties, with a specific focus on H₂S/CH₄ separation.
• Performance Evaluation: Compares optimized versus non-optimized structures to identify significant differences in separation performance.
• Candidate Identification: Identifies Zr-MOF candidates with high H₂S adsorption capacity and selectivity.
• Linker Design Insights: Clarifies rational proton topologies of 11- and 10-coordinated Zr₆O₈ nodes to inform organic linker design.

Scientific Applications:

• Gas separation: Evaluation and ranking of Zr-MOFs for H₂S/CH₄ separation performance.
• Natural gas purification: Identification of frameworks suitable for H₂S removal from natural gas streams.
• Environmental remediation: Screening materials for selective H₂S capture in remediation contexts.
• MOF design and synthesis guidance: Informing selection of organic linkers and node protonation strategies for new Zr-MOF synthesis.
• Nanoporous materials research: Enabling large-scale structural refinement and property prediction in nanoporous Zr-MOF systems.

Methodology:

Uses periodic DFT calculations and molecular mechanics for structural optimization, computational screening of gas separation properties, comparison of optimized versus non-optimized structures, and analysis of proton topologies for 11- and 10-coordinated Zr₆O₈ nodes applied to a database of over 182 experimentally synthesized Zr-MOFs.