WFU Physics Colloquium

Binding and Diffusion of Small Molecules in Metal Organic FrameworksTITLE:

SPEAKER: Dr. Piero Canepa ,

TIME: 4:00 PM, Wednesday December 5, 2012

PLACE: Room 101 Olin Physical Laboratory

Distressing scenarios of growing green-house effects and fossil fuel deficiency have intensified scientific efforts to discover innovative materials capable of efficient/effective hydrogen storage and gas separation. Metal organic frameworks (MOF) are a broad class of novel porous materials that exhibit the necessary prerequisites for hydrogen storage and gas separation. MOFs display large surface areas, high structural flexibility, high porosity, high thermal stability, and easily tunable chemical and physical properties. A great deal of experimental effort has been devoted in synthesizing MOFs and tailoring their chemical properties, but insight into the physisorption phenomena that govern MOF macroscopic properties is only best achieved by combining experiment with theory. We will show promising results from such a combined study, focusing on theoretical DFT simulations of the adsorption and diffusion of small molecules throughout the scaffold of MOF-74. Standard DFT does not describe appropriately weak van der Waals interactions responsible for binding these molecules inside MOFs; however, we will show that the truly non-local functional vdW-DF, developed in our laboratory, gives results.for a variety of properties of MOFs.in remarkable agreement with our experiments.