DFT study of molecular hydrogen physisorption on graphene

초록

Over the past few decades, there has been extensive research to seek a solution for the issue of global warming caused from use of fossil fuels. One of the most challenging studies in this realm would be the development on exploitable hydrogen energy, since the hydrogen could be used as a clean and recyclable energy source in fuel cell. In this work, to investigate the physisorption properties more accurately, detailed DFT calculation on various poly-aromatic hydrocarbons (PAHs) as model systems for graphene sheets have been carried out. Several DFT methods including dispersion correction were applied to obtain the binding energy. The basis functions were used DNP(Double Numerical plus Polarization), TNP(Triple Numerical plus polarization), and DNP+(Double Numerical plus polarization). All the calculations were performed by using the material studio DMol3 code.