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frameworks, containing many regions of borophene slit-shaped pores, could perhaps be formed by using zeolite as a sacrificial template, just as zeolite-template carbons (ZTC) are formed [39], and these structures could be subsequently doped with Li atoms to obtain solid porous materials with optimal hydrogen storage capacities. Table3: Crossingpoints(slitporewidths)inÅofthehydrogenstoragecapacitiesofLi-decoratedboropheneandgrapheneslitpores at 25 MPa and for two temperatures, 80.15 and 298.15 K. Capacity gc vc 80.15 K 6.1 9.0 298.15 K 5.9 6.4 The large capacities of Li-decorated borophene slit pores of narrow widths can be explained by analyzing the potential V ( x, y, z) + V ( x, y, d − z) confining the H2 molecules for different pore widths d (see upper panel of Fig. 3). Figure 7 shows this potential, V(z) + V(d − z), at the deepest and shallowest regions in the xy plane for six pore widths: 5.2, 5.6, 6.4, 7, 12 and 20 Å. Results for graphene slit pores (obtained with the same optB88-vdW functional) are also shown. The confining potential (in the isotropic approximation) has a single deep minimum for narrow pores and two separated minima for larger pore widths, that become two independent potentials when the pore width is large. We note that the confining interaction potential of a Li-decorated borophene slit pore contains xy points or regions of different depths, and that the real influence of the whole interaction potential is some average between the two extremes cases considered, the deepest and the shallowest regions. The exact or real three-dimensional interaction potential of graphene slit pore also contains regions of different depths. However, we have showed before that the graphene slit pore potential in the isotropic approximation, Vslit pore(z; d), is a good or reasonable approximation to the real three-dimensional potential. The confining interaction potential at the deepest region of the Li-decorated borophene slit pore is much deeper than that of the graphene slit pore for the narrower pores of widths 5.2 and 5.6 Å (see Fig. 7). Accordingly, in that region Li-decorated borophene slit pores can store much more hydrogen than graphene slit pores. At many other regions of the xy plane (between the deepest and the shallowest regions), Li- decorated borophene slit pores of those widths will store also more hydrogen than graphene slit pores. Thus, one can understand that this is what will happen on average. This explains the larger hydrogen storage 15PDF Image | Hydrogen storage capacity of Li-decorated borophene
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