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Cabria et al. [21, 22] applied a quantum-thermodynamic model to calculate the storage capacities of nanoporous carbons in a range of pressures and temperatures as a function of the size and shape of the carbon pores. The model, which is an improvement of the model proposed by Patchkovskii et al. [23], takes into account the quantum effects of the motion of H2 in the confining potential of the pores. The storage capacities calculated at room temperature are far too short to reach the DOE capacity targets. The reason is that, in spite of the confinement effect, which can be varied by modification of the pore shape and size, the interaction between H2 and the carbon surfaces is not attractive enough. Concurrently with the research on carbon-based nanostructures, there has been a growing interest in re- cent years in two-dimensional (2D) materials beyond graphene (see, e.g., Refs. [24–28]). Theoretical studies seem to indicate that hundreds of 2D novel compounds should exist, which have since led to the successful synthesis and characterization of many of them. As one can easily imagine, 2D materials display a large di- versity of chemical, mechanical, electronic and optical properties and a wide range of potential applications, such as nanoelectronics, spintronics, optoelectronics or even in nanomedicine. Furthermore, some of those novel 2D materials have been proposed as electrodes in novel batteries or as novel hydrogen storage solid state devices. Among the large family of novel 2D compounds, borophene has attracted a great interest be- cause of its intriguing and diverse properties, which arise from a large variety of geometrical structures and bonding patterns. Borophene has also been proposed as a suitable material for a wide range of applications, including metal-ion batteries, supercapacitors, sensors, catalytic devices, and others in medicine, to say the least (see a recent review in Ref. [29]. We note that although the existence of the boron counterpart of graphene was theoretically predicted few years ago, it was not synthesized until recently using Ag(111) as underlying substrate [30]. DFT predic- tions for the structure of borophene went from initial single-atomic layers made of triangular and hexagonal arrangements, the so-called α-sheet, [31] to novel nonplanar phases that are thermodynamically more fa- vorable [32]. One of such phases displays a complex buckled geometry with Pmmn symmetry and eight atoms in the unit cell. In this work we will refer to it as the Pmmn8 phase or the β-sheet. The boron mono- layer synthesized on Ag(111) [30] shows the same Pmmn symmetry, but first-principles relaxation of such a monolayer results in loss of corrugation along one of the in-plane directions, while keeping the buckled structure along the other [30]. The resulting free standing borophene has only two atoms per unit cell. We will denote it as Pmmn2 or simply the γ-sheet. Phonon spectra calculations [33, 34], by forcing translational symmetry and rotational symmetry, reveal that the most stable phase of borophene is the β-sheet. The three phases of borophene indicated above have been investigated as candidates for hydrogen sto- 3PDF Image | Hydrogen storage capacity of Li-decorated borophene
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