A study was conducted to investigate H2 adsorption in metal-organic frameworks (MOF). The role of dispersion, or electrostatic interactions in such adsorption in MOFs was also investigated. It was demonstrated that MOFs show significant storage capacities for H2. The study focused on understanding the fundamental interactions leading to the adsorption process, to tune the capability of MOFs to store H2. Investigations revealed that the strongest H2 adsorption sites are close to the metal oxide connectors and that dipoles are most effective in polarizing the gas molecules, leading to strong interactions. The main objective of the study, was to understand the role of the fundamental non-bonding interactions between H2, MOFs, London dispersion interactions (LDI), and electrostatic interactions between the polar host and the quadrupole moment.
All Science Journal Classification (ASJC) codes
- Organic Chemistry