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0.10 0.05 0.00 -0.05 -0.10 -0.15 -0.20 -0.25 0.10 0.05 0.00 -0.05 -0.10 -0.15 -0.20 -0.25 0.10 0.05 0.00 -0.05 -0.10 -0.15 -0.20 -0.25 -10.0 w = 5.2 Å 0.10 0.05 0.00 -0.05 -0.10 -0.15 Shallowest region Graphene -0.20 Deepest region w = 5.6 Å Interaction energy (eV/molecule) Interaction energy (eV/molecule) Interaction energy (eV/molecule) Interaction energy (eV/molecule) Interaction energy (eV/molecule) Interaction energy (eV/molecule) -3.0 -2.0 Position of molecule respect to pore center (Å) 3.0 -0.25 0.10 0.05 0.00 -0.05 -0.10 -0.15 -3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 Position of molecule respect to pore center (Å) w = 6.4 Å w= 7 Å -3.0 -2.0 Position of molecule respect to pore center (Å) 3.0 -0.25 0.10 0.05 0.00 -0.05 -0.10 -0.15 -3.0 -2.0 -1.0 0.0 1.0 2.0 3.0 Position of molecule respect to pore center (Å) -1.0 0.0 1.0 2.0 -1.0 0.0 1.0 2.0 w = 12 Å -5.0 Position of molecule respect to pore center (Å) w = 20 Å 0.0 -0.25 -10.0 0.0 5.0 10.0 Shallowest region Graphene -0.20 Deepest region Shallowest region Graphene Deepest region Shallowest region Graphene -0.20 Deepest region Shallowest region Graphene Deepest region 5.0 10.0 -5.0 Position of molecule respect to pore center (Å) Fig. 7. Interaction potential Vslit pore (z; d) = V (z) + V (d − z) confining the H2 molecule in slit pores with six pore widths: 5.2, 5.6, 6.4, 7, 12 and 20 Å. capacities of Li-decorated borophene slit pores of narrow widths, as obtained in our calculations (see Fig. 6). For pores of medium widths, 6.4 and 7.0 Å, the interaction potentials at the deepest regions of Li-decorated borophene slit pores are as deep as the interaction potentials of graphene slit pores (see Fig. 7). So, one can understand again, at least qualitatively, that for pores of these widths the two types of pores can store similar amounts of hydrogen. Finally, at larger pore widths, 12 and 20 Å, the interaction potential at the deepest region of the Li-decorated borophene slit pore is again deeper than the interaction potential of graphene slit pore. However, on average, the graphene potential attracts more hydrogen than the Li-decorated borophene potential for those larger pore widths. 16 Shallowest region Graphene Deepest regionPDF Image | Hydrogen storage capacity of Li-decorated borophene
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