Abstract
Abstract Physisorption of hydrogen inside slit-shaped pores is a simple but promising technique to store hydrogen. Molecular simulations have played an important role in understanding and obtaining hydrogen adsorption isotherms. Here from GCMC simulations, we obtain adsorption isotherms and density profiles of hydrogen inside slit-shaped pores of width 0.7, 1.0 and 1.5 nm at 80 and 298 K. Hydrogen-hydrogen interactions are modeled using classical Silvera-Goldman potential. This potential has electrostatic interaction sites along with Lennard-Jones sites. Wall-fluid interactions are modeled using both Steele potential and an all atom Lennard-Jones potential mimicking Graphene. Adsorption isotherms are similar for both the models and in all pore-widths. At 298 K and 80 K maximum adsorption of hydrogen was obtained at 200 bar and 50 bar respectively. Although our results show that at room temperature and in 1.5 nm pores classically modeled hydrogen adsorption results are somewhat higher than results obtained from quantum corrected potentials but the overall adsorption trends are very well reproduced. At 80 K and 50 bar, gravimetric weight in the 1.5 nm pore was maximum and close to 9 wt%.
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