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4. Conclusions In this work, we performed extensive vdW-corrected DFT calculations, in conjunction with a quantum- thermodynamic model, to investigate the gravimetric and volumetric hydrogen storage capacities of Li- decorated borophene slit pores as functions of width, temperature and pressure. Our results are compared with those obtained for graphene slit pores, which were partially investigated previously by some of us to analyze the effect of confinement on the hydrogen storage capacity of undoped carbon nanostructures. The main result of our calculations is that narrow slit pores of the strongly anisotropic β (Pmmn8) Li-decorated borophene sheet have an excellent volumetric hydrogen storage capacity, especially at low temperature. The volumetric capacity of narrow Li-decorated borophene slit pores at room temperature is even larger than that of narrow graphene slit pores at low temperature, 80.15 K. Li-decorated borophene slit pores store hydrogen in very narrow pores, below pore widths of 5 Å, while the graphene slit pores do not store hydrogen in those very narrow pores. The volumetric storage capacities at room temperature of Li-decorated borophene slit pores with pore widths in the range 5-6 Å are similar to the volumetric capacities at room temperature of graphene slit pores with larger pore widths, in the range 6-7 Å. At low temperature and for pore widths below 9 Å, the volumetric storage capacities of Li-decorated borophene slit pores are larger than the volumetric storage capacities of graphene slit pores. We hope that these findings will stimulate the design of nanoporous boron frameworks, composed by many regions of borophene-like parallel surfaces, with optimal hydrogen storage capacities. Acknowledgments This research was financially supported by the Spanish MICINN (Grant PGC2018-093745-B-I00), the Junta de Castilla y Leo ́n (Project No. VA124G18), the University of Valladolid, Spain, and the Xunta de Galicia (ED431E 2018/08 and GRC ED431C 2016/001). We also acknowledge the use of the high performance computing equipment of the Pole de Calcul Intensif pour la Mer (DATARMOR, Brest) and the Centro de Proceso de Datos - Parque Cient ́ıfico (UVa). References [1] A. Kanygin, Y. Milrad, C. Thummala, K. Reifschneider, P. Baker, P. Marco, I. Yacoby, K. E. Re- dding, Rewiring photosynthesis: a photosystem I-hydrogenase chimera that makes H2 in vivo, Energy Environ. Sci. 13 (2020) 2903–14. 19PDF Image | Hydrogen storage capacity of Li-decorated borophene
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