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5.0 4.0 3.0 2.0 1.0 0.0 4.0 3.0 2.0 1.0 80.15 K and 25 MPa On hexagon On atom 298.15 K and 25 MPa 0.08 0.06 0.04 0.02 80.15 K and 25 MPa On hexagon On atom 298.15 K and 25 MPa 0.00 5 10 15 20 5 10 15 20 Pore width (Å) 80.15 K and w=7 Å Pore width (Å) 80.15 K and w=7 Å 0.08 0.06 0.04 298.15 K w=7 Å 0.02 On hexagon On atom On hexagon On atom 298.15 K and w=7 Å 0.0 0 5 10 15 20 25 Pressure (MPa) 0.00 0 5 10 15 20 25 Pressure (MPa) Adsorbed phase gravimetric capacity (wt %) Adsorbed phase gravimetric capacity (wt %) Adsorbed phase volumetric capacity (kg/L) Adsorbed phase volumetric capacity (kg/L) Fig. 5. Gravimetric and volumetric hydrogen storage capacities of graphene slit pores for 80.15 K and 298.15 K and two configurations, H∥∥ and A∥∥. Upper panel: Capacities as functions of the pore width, for a pressure of 25 MPa. Lower panel: Capacities as functions of the pressure, for a pore width of 7 Å. K and 298.15 K. The gc and vc of both kinds of pores exhibit a similar dependence with the pore size: the curves have a maximum and decrease towards a constant value. The gc of the slit pore tends towards a constant value that is twice the gc of the corresponding single layer under the same conditions of pressure and temperature. On the other hand, the vc decays to zero because the volume ratio Vadsorbed/Vpore decreases as the pore width increases. Although the variations of the hydrogen storage capacities of the Li-decorated borophene and graphene slit pores with the pore width have similar general features, important differences arise. Specifically, the maxima of the gravimetric and volumetric curves of Li-decorated borophene slit pores are located at pore widths smaller than those of the corresponding maxima of the graphene counterparts (see Table 2). On the other hand, the highest gc at any temperature corresponds always to the graphene slit pore. However, the highest vc at 80.15 K corresponds to the Li-decorated borophene slit pore, while at 298.15 K the result is in favour of the graphene one (although in the latter case the differences are small: 0.0371 and 0.0340 kg/L for graphene and Li-decorated borophene slit pores, respectively; see Table 2). An important result that can be noticed in Fig. 6 is that, at a given temperature, the hydrogen storage 13PDF Image | Hydrogen storage capacity of Li-decorated borophene
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