Transition from chemisorption to physisorption of H2 on Ti functionalized [2,2,2]paracyclophane: A computational search for hydrogen storage

Rakesh K. Sahoo, Sridhar Sahu

In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory an…