Metal-Organic Frameworks: Large-Scale Screening of MOFs for Methane Storage

Metal-organic frameworks (MOFs) are a versatile class of nanoporous materials synthesized in a “building-block” approach from inorganic nodes and organic linkers. By selecting appropriate building blocks, the structural and chemical properties of the resulting materials can be finely tuned, and this makes MOFs promising materials for applications such as gas storage, chemical separations, sensing, drug delivery, and catalysis. This talk will focus on efforts to design or screen MOFs for storing natural gas (which is primarily methane) for applications such as transportation. Because of the predictability of MOF synthetic routes and the nearly infinite number of possible structures, molecular modeling is an attractive tool for screening new MOFs before they are synthesized. Modeling can also provide insight into the molecular-level details that lead to observed macroscopic properties. This talk will illustrate how a combined modeling and experimental approach can be used to discover, develop, and ultimately design new MOFs for gas storage and other applications.