Molecular dynamics simulation of hydrogen adsorption on graphene oxide

Hydrogen is one of the abundant elements on earth. Due to its abundant availability and ability to produce energy sources without producing air and water pollution, Hydrogen is projected as a future energy source. Nevertheless, the selection of materials for hydrogen storage media is significant because Hydrogen in the gas phase is a reactive molecule that requires storage with the right material. Aside from safety factors, the effectiveness of Hydrogen adsorption onto the surface of the material is also the main focus. Therefore graphene oxide was chosen; graphene oxide is a sheet formed from a single layer of graphite oxide, which is easy to synthesize, which has good electric and optical properties. The advantages of using graphene oxide material are lower price than pure graphene and available in large quantities. The gases that can be absorbed by this material include H2, CH4, CO2, N2, NH3, NO2, H2S, and SO2. Research conducted in this simulation makes it possible to test the effectiveness of adsorption with a wider variety of temperatures and pressures and uses a relatively lower cost compared to experimental research. Then the research conducted by the author uses the Molecular Dynamics (MD) Simulation method. The temperature used is 77 K, and the pressure used is 1 bar in a constant system. The results obtained were compared with the experimental results. Both show that, as pressure increases, the hydrogen capacity increases until it reaches saturation in a certain pressure.