NU H2 Storage in MOFs (Seedling)
Theory-Guided Design and Discovery of Materials for Reversible Hydrogen Storage
Recipient Northwestern University (PI: Omar Farha)
Abstract One of the most persistent challenges facing our world is to shift society from fossil fuels to clean energy alternatives. Materials and technologies for reversible and high-capacity storage of fuels such as hydrogen are promising alternatives to current liquid gasoline fuels due to zero carbon footprint, as well as the exceptionally high energy density. Strategies to achieve high uptakes of hydrogen focus on designing porous materials that can interact with the hydrogen on either a physical or chemical basis. Here, we propose to design stable metal-organic frameworks which shows both high gravimetric and volumetric deliverable capacities for hydrogen. Our project objectives include;(1) Perform high-throughput computational discovery: A key advantage of MOFs is structural predictability that can be leveraged to rapidly search in silico for optimal materials by expanding database of predicted MOFs to include various topologies as well as new building blocks from commercially available sources.(2) Screen database of 100,000 MOFs for hydrogen uptake using machine learning algorithm and GCMC for fast screening. (3) Synthesize and characterize the top candidate MOFs generated in silico for hydrogen storage while keeping in mind stability (thermal, chemical and mechanical stability), scalability and cost. (4) Study catechol and bipyridine/phenanthroline containing MOFs in which open metal sites can be created upon removal of solvent molecules, for storage of molecular hydrogen at and near room temperature.