Observation of the effect of temperature and pressure on the hydrogen adsorption on graphite through molecular dynamics calculation

In this growing age, everything that lives in this world needs energy. Energy has many forms. The most widely used non-renewable energy is petroleum, coal, and natural gas, non-renewable energy. Hydrogen is a promising new source of energy, and the choice of hydrogen storage material is crucial. To calculate hydrogen capacity storage in a material, Molecular Dynamics (MD) calculation method can be used. In this research, we conducted MD calculations of hydrogen adsorption on graphite. The temperature variations used in this simulation are 77 K, with the pressure at each temperature are 1 atm, 8 atm, 10 atm, 14 atm, 18 atm, and 20 atm. The MD calculation results are compared to the results from the experimental one. Both shows that the increase of pressure results increase in hydrogen capacity until it reaches absolute pressure to be saturated.