Comparison of theoretical methods of the hydrogen storage capacities of nanoporous carbons

The hydrogen storage capacities of nanoporous carbons, simulated as graphene slit-shaped pores, have been calculated using simple theoretical methods that do not involve computationally expensive calculations. calculate the molecules on a solid porous material by Equation Of State, EOS, gas and interaction potential energy H2 with surfaces pores material. Calculations carried out same empirical EOS. is obtained from calculations graphene, DFT-based method includes dispersion interactions. function pressure in range 0.1–25 MPa, pore width 4.7–20 Å at 80.15 298.15 K. are compared advantages limitations discussed, well predicted for wide pores. These useful to design novel materials storage.