Modeling Studies on Uptake of Hydrogen Molecule by Graphen

초록

To describe the physisorption phenomenon for carbon nanomaterials accurately, detailed first-principle calculations on the interactions of molecular hydrogen, H2, with model system of single- and multilayered graphenes have been carried out. Unlike earlier works on this subject, the present work could expect to provide more useful and reliable information on the physisorption. In the present work, the two-layered ONIOM approach implemented in the Gaussian 03 and 09 packages was used due to the size of the system. The low-level was treated with the DFT method of PW91 functional (DFT-PW91) with the 6-31G(d) basis set because the PW91 functional at least partly recovers the dispersion interaction. The core high-level region was treated using the MP2 level with the Dunning’s correlation consistent basis set, cc-pvTZ to take into account the dispersion energy.