High Throughput Computational Methods to Accelerate Materials Discovery for Clean Energy Applications

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Climate change is considered to be one of the great challenges of our time and the need to mitigate carbon dioxide (CO2) emissions is urgent. Since coal combustion to generate power accounts for 40% of the world's carbon emissions, there is intense interest in CO2 capture and storage because it represents a practical strategy to reduce greenhouse gas emissions in the near term. CO2 capture and storage involves scrubbing CO2 from the combustion flue gas and permanently storing it. The major barrier to large scale carbon capture and storage is that present capture technologies are too energy intensive resulting in prohibitive costs. Here advanced materials called metal organic frameworks (MOFs) have potential to enable low energy and low cost CO2 capture because they can selectively adsorb large amounts of CO2 and easily release it for permanent storage. However, for MOF based technologies to be cost effective, higher selectivities, uptake capacities and stabilities are required. Unfortunately rational design of these materials is stalled because the molecular level detail of how these materials capture gases remains elusive to experiment. In the proposed research program, we will use molecular scale computer modeling combined with supercomputing resources to generate hundreds of thousands of hypothetical MOF structures, and virtually screen them for their gas adsorption abilities. The vast data sets will then be mined using so-called chemoinformatic methods to unravel the key structural and chemical features of MOFs that will optimize their functional properties for specific applications. Determination of the key design features for chemists to target will enable rational design and promises to accelerate the development of MOFs for these urgent clean energy applications. The impact of this research program could indeed be far reaching as it may one day lead to the discovery of advanced materials that are used in large scale, cost-effective CO2 capture and storage.