Modeling Studies on the Uptake of Hydrogen Molecules by Graphene (Part II)

초록

Detailed ab initio molecular orbital calculations on the interactions of molecular hydrogen, H2, with various poly-aromatic hydrocarbons (PAHs) as a model system for graphene were carried out to describe the physisorption phenomenon accurately. The binding energies corrected for the basis set superposition error, Ebind(BSSE), were obtained using the optimized geometries at the MP2 level with the SVP and augcc- pVDZ basis sets. These results were compared with those obtained at the DFT level of B97D functional, which includes dispersion interaction.