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noticed that the deepest regions correspond to the neighbourhood of the Li atoms. In right panel of Fig. 2, the potential is shown for two constant pairs of (x, y) grid points, those where the resulting curves V(z) are the deepest and the shallowest ones among the 936 V(z) curves obtained in the calculations. The latter figure also contains the interaction potential V(z) between a H2 molecule and a graphene layer in the isotropic approximation mentioned later, as obtained using the optB88-vdW functional. 2.2. Geometry of the slit pores formed by two parallel Li-decorated borophene sheets We have used the geometry of the Li-decorated β borophene sheet to conceptually build slit-shaped pores. According to experiments [43], nanoporous carbons contain many regions that are flat, graphitic-like parallel surfaces separated by a distance of some nanometers. Those regions are called slit pores. Graphene slit pores were studied in Ref. [44] using the optB88-vdW functional, with the aforementioned approximation for the interaction potential of H2 with graphene. The volumetric capacities, vc, of graphene slit pores published in Ref. [44] will be plotted in this work, for comparative purposes. Other results presented here for graphene slit pores (the gravimetric capacities, gc, and the interaction potentials) are entirely new, although related with the results reported in that reference. The upper panel of Fig. 3 shows the model of the slit borophene pore used in our investigation of the hydrogen storage capacity of these nanostructures, consisting in two parallel Li-decorated β borophene sheets separated by a distance d. 2.3. Quantum-thermodynamic model The quantum-thermodynamic model has been explained in detail in Refs. [21, 22, 44]. The model is based on considering the thermodynamic equilibrium between the adsorbed and compressed phases of hydrogen gas inside a slit pore. These phases have been drawn schematically in Fig. 3 (lower panel). The H2 molecules stored by physisorption on the pore surface form the adsorbed phase (the blue and purple regions in the lower panel of Fig. 3) and the H2 molecules stored only by compression, without interacting with the pore surface, form the compressed phase (the region with red balls in the lower panel of Fig. 3). The model uses the interaction potential energy V(x,y,z) of one single layer (Li-decorated borophene, graphene, etc.), where z is the distance to the layer surface. The interaction potential energy of a slit pore of width d, or slit pore potential, is the sum of the potentials of the corresponding two parallel layers: Vslit pore(z; d) = V(x, y, z) + V(x, y, d − z). The slit pore is confined in the z direction. The sheets or layers of the slit pore are located at z = 0 and z = d. In the case of a graphene slit pore, the potential energy of one single layer depends very little on the sites (x, y), and hence the approximations V(x, y, z) = V(z) for a single layer and V(z) + V(d − z) for a slit pore are 7PDF Image | Hydrogen storage capacity of Li-decorated borophene
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