High-throughput Computational Discovery of New Nanoporous Materials for Energy Storage

The development of new nanoporous materials is critical for many problems related to energy and the environment. 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 • Develop a high-throughput computational screening approach for the development of nanoporous materials for various applications, using gas storage as a particular example. • Demonstrate how this computational approach, when used in close interaction with experiment, can vastly accelerate the discovery of new and useful materials. • Discover new sorbents that can store hydrogen for mobile applications.