| Abstract
| - Grand canonical Monte Carlo (GCMC) simulations were used for the modeling of the hydrogen adsorptionin idealized graphite slitlike pores. In all simulations, quantum effects were included through the Feynmanand Hibbs second-order effective potential. The simulated surface excess isotherms of hydrogen were usedfor the determination of the total hydrogen storage, density of hydrogen in graphite slitlike pores, distributionof pore sizes and volumes, enthalpy of adsorption per mole, total surface area, total pore volume, and averagepore size of pitch-based activated carbon fibers. Combining experimental results with simulations revealsthat the density of hydrogen in graphite slitlike pores at 303 K does not exceed 0.014 g/cm3, that is, 21% ofthe liquid-hydrogen density at the triple point. The optimal pore size for the storage of hydrogen at 303 K inthe considered pore geometry depends on the pressure of storage. For lower storage pressures, p< 30MPa,the optimal pore width is equal to a 2.2 collision diameter of hydrogen (i.e., 0.65 nm), whereas, for p ≅50MPa, the pore width is equal to an approximately 7.2 collision diameter of hydrogen (i.e., 2.13 nm). Forthe wider pores, that is, the pore width exceeds a 7.2 collision diameter of hydrogen, the surface excess ofhydrogen adsorption is constant. The importance of quantum effects is recognized in narrow graphite slitlikepores in the whole range of the hydrogen pressure as well as in wider ones at high pressures of bulk hydrogen.The enthalpies of adsorption per mole for the considered carbonaceous materials are practically constantwith hydrogen loading and vary within the narrow range qst ≅ 7.28−7.85 kJ/mol. Our systematic study ofhydrogen adsorption at 303 K in graphite slitlike pores gives deep insight into the timely problem of hydrogenstorage as the most promising source of clean energy. The calculated maximum storage of hydrogen is equalto ≈1.4 wt %, which is far from the United States Department of Energy (DOE) target (i.e., 6.5 wt %), thusconcluding that the total storage amount of hydrogen obtained at 303 K in graphite slitlike pores of carbonfibers is not sufficient yet.
|
