Storing Energy Fuels and Nuclear Waste
Porous materials that bear suitable cage sizes for trapping environmentally-important guest molecules or ions are desperately needed across a range of environmental industries. For example, such materials are sought to encapsulate radioactive ions in the clean-up of nuclear waste, CO2 molecules to offset gas emissions, and molecules such as H2 or CH4 to store energy for next-generation fuel cells and biogas technologies.
We employ a data-mining approach to survey a wide range of potential porous structures to target possible hosts to store small guest molecules or ions. Potential host targets are then short-listed via topological analysis whose roots lie in graph theory. This analysis tests how well the void space of these porous materials are suited to a range of small molecules and ions that have storage needs in the environmental sector for alternative energy fuels, gas emissions and nuclear waste. Examples include: CH4, H2, H2O, CO2, UO2, PuO2, U, Pu, Sr2+ and Cs+. Lead candidates for materials discovery are thereby identified for subsequent testing.
The predicted host-guest pairings from this data science are supported by experiment, which primarily involves materials characterization of the host structures using pair distribution analysis (for amorphous materials) or crystallography (for periodic frameworks).
ACS Sustainable Chem. Eng. 2015 3 2112-2129
Phys. Chem. Chem. Phys. 2013 15 8529-8543