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Computational Study of Conductivity and Catalysis in Metal Organic Frameworks

EMSL Project ID


Metal-organic frameworks (MOFs) are a class of crystalline 3D porous materials that are constructed by coordinating inorganometallic nodes with organic linkers. MOFs exhibit very high surface areas and pore volumes, and they have been extensively studied for gas separation and storage, sensing, and catalysis. They offer a high degree of structural and functional tunability by the selection of inorganometallic nodes and linkers as building blocks, allowing the synthesis of MOFs that are more controllable, tailorable, and post-synthetically modifiable than can be achieved with other porous supports (e.g., zeolites, activated carbons).
Quantum mechanics provides useful tools to study these systems. In particular, density functional theory (DFT) can yield valuable information on the structures and thermodynamics of the catalytic materials. DFT-based software packages such as CP2K installed on the Cascade supercomputer at EMSL can be used for computational simulations. We will use DFT for both projects proposed here.
More than 20,000 MOFs have been discovered; however most of them are insulators, and that prohibits their applications in electrochemical device, including electrochemical catalysis, batteries, supercapacitors, and electrochromic devices. In the first project, we systematically study the electrical conduction in MOFs with the goal of designing conductive MOFs.
In the second project, the effects of MOF supports and metal sites will be investigated. Various transition metals will be screened. The knowledge gained from this study will deepen the understanding of the shape-selective effect of the MOF and allow rational design of improved catalysts. In addition, to full DFT calculations, we will use combined quantum mechanical and molecular mechanical (QM/MM) methods to facilitate the investigation of the largest systems. In this way we can accurately simulate MOFs at a lower cost and thereby make progress toward the design of promising catalysts for methane borylation.

Project Details

Start Date
End Date


Principal Investigator

Donald Truhlar
University of Minnesota

Team Members

Bo Yang
University of Minnesota

Kelsey Parker
University of Minnesota

Jingyun Ye
Clarkson University