Project abstract for group ganze

Quantum Chemistry Calculations of Metal-Organic and Covalent-Organic Frameworks

This project involves accurate quantum chemistry calculations to study hydrogen storage by spillover on high surface area materials such as metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs). Spillover works by distributing small metal catalysts in the material to dissociate hydrogen molecules into hydrogen atoms that then spill over and bind onto a large surface area substrate. The researchers are also developing novel MOF and COF materials for a range of applications. They are also exploring luminescence and other optical properties of MOF and COF materials.