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Mass compressed gas Mass adsorbed normally present in the compressed gas Excess mass adsorbed Adsorbent material Fig. 3. Upper panel: Geometrical structure of a Li-decorated borophene slit pore of width d, made of two parallel Li-decorated β borophene sheets. Lower panel: Schematic representation of the phases of hydrogen stored inside a slit pore. sound approximations. As regards to the Li-decorated borophene slit pore, the potential energy of a single layer has a strong dependence on the sites (x, y). Therefore, we have used 3D potentials for a Li-decorated borophene single layer, V(x, y, z), and for a Li-decorated borophene slit pore, V(x, y, z) + V(x, y, d − z). The equation of the equilibrium between the two phases inside a pore is, in the quantum-thermodynamic model, 1 Pads ln(Zads/Zcom) = RT Pcom where Zads and Zcom are the partition functions of the adsorbed and compressed hydrogen phases, respec- tively, Pcom and Pads are the pressures of the adsorbed and compressed phases, respectively, and vmol(P,T) is the molar volume of hydrogen. The partition functions are given by Zads =e−ǫi/kBT , (3) Zcom =(d−2dexcl)2πmkBT/h2 . (4) In those equations, kB is the Boltzmann constant, ǫi are the eigenenergies of the quantum states of a single H2 molecule in the slit pore potential Vslit pore(z; d), obtained by solving the corresponding Schro ̈dinger equation, m is the mass of a hydrogen molecule, h is the Planck’s constant, d is the slit pore width and dexcl is an 8 vmol(P,T)dP , (2)PDF Image | Hydrogen storage capacity of Li-decorated borophene
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