The development of new nanoporous materials is critical for many problems related to energy and sustainability. New catalysts, new gas storage media, and new sorbents for separations are all urgently sought. In the transportation sector, there is a significant effort by the major automakers to develop hydrogen-powered fuel cells as a long-term alternative to internal combustion engines, which burn fossil fuels. One of the biggest hurdles for hydrogen-powered vehicles is the challenge of storing enough hydrogen on the vehicle within the constraints of weight, volume, and safety. The solution to this storage problem will require the development of new storage materials.
The objectives of this project are to 1. Develop a high-throughput computational screening approach for the development of nanoporous materials for various applications, using gas storage as a particular example. 2. Demonstrate how this computational approach, when used in close interaction with experiment, can vastly accelerate the discovery of new and useful materials. 3. Discover new sorbents that can store hydrogen for mobile applications.
The project will focus on metal-organic frameworks (MOFs). These nanoporous materials are synthesized in a building-block approach from metal nodes and organic linkers. The building-block approach to MOF synthesis opens up the possibility to synthesize an almost unlimited number of materials. This clearly creates exciting possibilities, but it also creates the following challenge: how does one identify the most promising structures, among the millions of possibilities, for a particular application? In this project, we will generate millions of MOFs on the computer and test their properties for gas storage applications. These computational methods can be extended in a straightforward manner to other applications, and the materials discovered may find uses in a variety of other applications, including catalysis and separation of gas mixtures. A related problem is how to extract insight and understanding from the resulting deluge of information. Powerful data mining strategies, developed in other fields, will be harnessed and tested for this task.
In the long term, hydrogen produced from clean energy sources such as wind or solar may play an important role as a green energy carrier in a variety of scenarios. If hydrogen can be used for transportation, it would lead to a reduction in U.S. petroleum imports and have a significant impact on the economy, the environment, national energy security, and sustainability. However, hydrogen storage is widely regarded as the most difficult problem preventing the development of hydrogen-powered vehicles. Beyond gas storage, the materials developed in this work - particularly those with highly coordinatively unsaturated metal sites - may be valuable in applications such as separations and catalysis. The computational methods can also be applied to other problems. In addition, a searchable database of millions of hypothetical MOFs discovered in this project will be made publicly available, so that other researchers may search and analyze it to discover materials for other problems. Graduate students, undergraduates, and high school teachers will be educated in a highly interdisciplinary research environment. Web-based education and outreach activities (developed with the high school teachers) will reach a wider audience.
Non-Technical Summary
Hydrogen-powered vehicles could be a significant advance toward more sustainable transportation. Hydrogen produced by solar, wind, or other green energy sources is an attractive fuel because its only by-product when burned is water. There is a significant effort by the major automakers to develop hydrogen-powered fuel cells as a long-term alternative to internal combustion engines, which burn fossil fuels. Because hydrogen is a gas, one of the biggest hurdles for hydrogen-powered vehicles is the challenge of storing enough hydrogen on the vehicle within the constraints of weight, volume, and safety. The solution to this storage problem will require the development of new storage materials. The objectives of this project are to 1. Develop a high-throughput computational screening approach for the development of nanoporous materials for various applications, using hydrogen storage as a particular example. 2. Demonstrate how this computational approach, when used in close interaction with experiment, can vastly accelerate the discovery of new and useful materials. 3. Discover new porous materials that can store hydrogen for mobile applications. The project will focus on a new class of materials known as metal-organic frameworks (MOFs). These materials have incredibly high internal surface area and are promising for gas storage. The project will develop and use advanced computational methods to discover new MOFs for hydrogen storage. The computational methods can also be applied to other problems in the future. In addition, a searchable database of millions of hypothetical MOFs discovered in this project will be made publicly available, so that other researchers may search and analyze it to discover materials for other problems. Graduate students, undergraduates, and high school teachers will be educated in a highly interdisciplinary research environment. Web-based education and outreach activities will reach a wider audience.
