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We note that for pore widths above 7-8 Å, the volumetric capacities, vc, of Li-decorated borophene and graphene slit pores are similar for the same P and T , but the gravimetric capacities, gc , of graphene slit pores are about two times larger than those of Li-decorated borophene slit pores (see Fig. 6). This difference has its origin in the larger surface mass density of Li-decorated borophene with respect to that of graphene (6.75 u/Å2 against 4.59 u/Å2). This larger surface mass density implies that Li-decorated borophene slit pores have a larger mass of adsorbent material than graphene slit pores for a fixed pore volume. Hence, according to Eq. 7, if the mass of hydrogen (or equivalently the density of hydrogen and pore volume) is the same, Li-decorated borophene slit pores will have smaller gc than graphene slit pores. 3.2. Dependence of the hydrogen storage capacities on the pressure Figure 8 shows the calculated gc and vc of Li-decorated borophene and graphene slit pores as functions of the pressure at a constant temperature (T = 80.15 or T = 298.15 K) for different pore widths. For a pore width of 7 Å (the width for which the vc of the graphene slit pore at 298.15 K is maximum; see Table 2), the gc is bigger for graphene slit pores at the two considered temperatures. Note that when the pressure decreases, the changes in the gc are more important at room temperature, especially for the graphene slit pore below 10 MPa. The vc of the pores of width 7 Å show similar features to those of the gc at room temperature; however, at low temperature the behavior is quite different: the vc of the Li-decorated borophene slit pore is bigger than that of the graphene slit pore for all studied pressures. For a width of 6.4 Å (the width at which the vc of the Li-decorated borophene slit pore is maximum at 80.15 K; see Table 2), the gravimetric and volumetric curves are similar to those obtained for the pores with a width of 7 Å. However, for a pore width of 5.6 Å (the width at which the Li-decorated borophene slit pore has the maximum vc at room temperature; see Table 2), the behaviour changes drastically: the vc and gc of Li-decorated borophene slit pores become larger than those of graphene slit pores for any value of the pressure and temperature. It should be noted that, for this pore width, the vc of Li-decorated borophene pores at 80.15 K are almost twice those of graphene slit pores. Finally, for pores of width 5.2 Å, the trends observed at the pore width of 5.6 Å are amplified: the capacities of Li-decorated borophene slit pore are larger and even much larger than those of the graphene slit pore at any value of the pressure and temperature. Above 4 MPa and for a pore width of 5.2 Å, the vc of the Li-decorated borophene slit pore at 298.15 K is even larger than that of the graphene slit pore at low temperature, 80.15 K. 17PDF Image | Hydrogen storage capacity of Li-decorated borophene
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