Novel Nanostructured Materials with Binding "Pockets" for Hydrogen

Young-Kyun Kwon, Physics

Hydrogen storage issue is one of the key barriers to the effort to substitute hydrogen with conventional fossil fuel. Chemisorption using metal hybrides and physisorption utilizing nanostructured carbon-based materials have suffered several serious problems such as low storage capacity, insufficient binding energy and poor releasing process. To overcome such issues, we have investigated novel nanostructured materials of low density that bear hydrogen binding "pockets," which can significantly enhance molecular hydrogen binding -- physisorption -- compared to carbon-based materials. 

Using numerical simulation based on the density functional theory, the hydrogen-molecule binding-energies of different candidate materials were calculated and optimized. With the obtained binding energies, we developed nanostructures similar to metal-oxide-framework that maximized the hydrogen capacity of the storage. The statistical properties of the structure, which is necessary to understand the process and efficiency of hydrogen release, were studied.