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The volume of the adsorbed phase is Vadsorbed = Swads. The surface of one sheet is S and wads is the width of the adsorbed phase. If there is only one layer, then wads is the width of the layer. If there are two layers, then wads is the sum of the widths of the two layers. The width of the adsorbed phase is given by z−z z−z≤2L rlrl wads = (6) 2L zr−zl >2L, where zr and zl are the points at which Vslit pore(z; d) = 0, zr > zl and L is the width of a layer adsorbed on a single and isolated sheet. The value of L is 3 Å. This value was selected because is approximately the kinetic diameter of a H2 molecule, 2.89 Å [45], the van der Waals diameter of a H2 molecule, 2.76 Å [46], and also the equilibrium distance of most of the interaction potentials V(z) of a physisorbed H2 molecule on a single and isolated graphene and on other adsorbent surfaces. To calculate gc it is necessary to obtain the mass of the adsorbed phase, massH adsorbed. This mass is obtained, in kg, as the product of the density in kg/L and the volume in liters of the adsorbed phase: ρadsorbedVadsorbed. The density of the adsorbed phase is given by a/vmol(Pads,T). This amount was already used to calculate the volumetric capacity. The gc of the adsorbed hydrogen phase is calculated, in wt %, as gc = 100 massH adsorbed , (7) massH adsorbed + massadsorbent material where massadsorbent material is the mass of the adsorbent material of the slit-shaped pore. 2.4. Interaction potential energy of the graphene slit pore Although it is a huge computational task, a good sampling of the interaction potential energy landscape is crucial to accurately determine the adsorption capacities of the slit pore. We note that in previous works for graphene slit pores [21–23], only a one-dimensional potential, along the normal direction, V(z), corres- ponding to the most stable physisorption site of H2 on the surface, was calculated and assumed to be the same along the whole graphene unit cell, thus neglecting anisotropic effects; the hydrogen storage capacities were calculated according to that potential. This is a first approximation, but as we will see below, deep and shallow regions decorate the potential energy landscape, which means that results based on an isotropic potential in x, y, equal to that corresponding to the most stable configuration, slightly overestimate both the 10PDF Image | Hydrogen storage capacity of Li-decorated borophene
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