Member of Minnesota Supercomputing Institute; Member of Institute for Renewable Energy and the Environment; Member of American Physical Society; Reviewer for NSF, DOE, and Scientific Journals.

Kubas Binding by B and Be Doped Carbon Nanostructures for Hydrogen Storage

Figure 1: Side view of hydrogen molecule bonded to Be dopant in C16Be2H6. C light blue, Be orange, H white.

We are using accurate quantum chemistry calculations to study the binding energy of hydrogen to B and Be doped carbon nanostructures and metal-organic frameworks. These new systems non-dissociatively bind hydrogen molecules with an unusual Kubas-type bonding, which is intermediate between physisorption and chemisorption. These systems show great promise to increase the binding energy of hydrogen molecules to metal-organic frameworks, or for use by themselves. We see these calculations as a way to rapidly screen new materials to identify novel hydrogen storage materials. The ultimate goal is to achieve useful hydrogen storage at room temperature and moderate pressure.