The ability to design, tune and successfully test nanoporous crystalline materials allows for the development and commercialization of materials for many different environmental and energy applications. Metal-organic frameworks (MOFs) have shown great potential in challenging separations of molecules with very similar kinetic diameters. One area of strong focus in our lab is toward a fundamental understanding of the structure-property relationship of selective adsorption in MOFs. Here our team has implemented a synergistic approach involving predictive molecular modeling, experimental synthesis, and advanced testing to enable rapid discovery of new materials. Density functional theory (DFT) calculations were used to measure the binding energy for various gases on coordinatively unsaturated metal sites in MOFs. The modeling guides the materials synthesis, which in turn is supported by laboratory testing. Results then are used to validate and optimize the models for continuous advancements. Applications as adsorbents and direct electrical readout sensors will be presented.

*Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Tina Nenoff is a Senior Scientist at Sandia National Laboratories in Albuquerque, NM.  Her current research interests are in the structure/property relationships in novel metal-oxide materials. Research focuses on: nanoporous materials (eg., MOFs, COFs, molecular sieves) for the removal and fixation of light gases; condensed phases by high temperature synthesis or vapor transport (eg., chalcogenides, pyrochlores, glass composite ceramics,); and inorganic thin film membranes for light gas and organic molecule separations and catalysis. She is a 2011 Fellow of the American Chemical Society (ACS), and a member of the ACS as well as the Material Research Society (MRS) and International Zeolite Association (IZA). She holds leadership positions in both the ACS and IZA. Dr. Nenoff has published 180+ papers in various material science and chemistry journals, holds 16 US Patents and has presented at over 100 national and international conferences.