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Table 1: Binding energy of H2 in eV, Eb, and equilibrium H2-surface distance in Å, de, on different sites of graphene, as obtained by optB88-vdW calculations. The H2 molecule is in the orientation ∥∥. Configuration A∥∥ 3.2 -0.0686 AB∥∥ B∥∥ 3.2 -0.0696 BH∥∥ H∥∥ 3.1 -0.0752 AH∥∥ de Eb Configuration de Eb 3.2 -0.0692 3.1 -0.0723 3.1 -0.0713 ABH∥∥ 3.2 -0.0704 Hence, a sound approximation consists on calculating the capacities of the graphene slit pores as the average of the capacities obtained with the H2 molecule on the configurations H∥∥ and A∥∥: c = (cH∥∥ + cA∥∥ )/2. The storage capacities of graphene slit pores presented and discussed in the next sections are these average capacities. 3. Results and discussion Using the quantum-thermodynamic model described above, we have investigated the hydrogen storage ability of slit pores of Li-decorated β borophene by performing extensive calculations of their gc and vc as functions of pore width, temperature and pressure. The storage capacities depend on the interaction potential V(x, y, z) between the hydrogen molecules and the confining Li-decorated borophene sheets. The computed gc and vc of these slit pores will be compared with those obtained for graphene slit pores using the same DFT functional (optB88-vdW). The results for the hydrogen storage capacities of Li-decorated borophene slit pores are plotted in the next figures as red solid lines, and those of graphene slit pores are plotted in black. Two isotherm curves are shown for each type of capacity, gravimetric and volumetric; they correspond to room temperature, T = 298.15 K, and to a low temperature of T = 80.15 K (most of the experiments of hydrogen storage on solid nanoporous materials at low temperatures are performed at 77 K [4, 48–50] and a few at 80.15 K [51], and can be representative for certain applications like in spacecrafts). The width of the pores has been changed from 4 to 20 Å and the pressure from 0.1 and 25 MPa. 3.1. Dependence of the hydrogen storage capacities on pore width Figure 6 shows the calculated hydrogen storage capacities of Li-decorated borophene and graphene slit pores for the maximum value of the studied pressure, 25 MPa, and at the two considered temperatures, 80.15 12PDF Image | Hydrogen storage capacity of Li-decorated borophene
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