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Manuscript Click here to view linked References Hydrogen storage capacity of Li-decorated borophene and pristine graphene slit pores: A combined ab initio and quantum-thermodynamic study I. Cabriaa,∗, A. Lebonb, M. B. Torresc, L. J. Gallegod, A. Vegaa a D e p a r t a m e n t o d e F ́ı s i c a T e o ́ r i c a , A t o ́ m i c a y O ́ p t i c a , U n i v e r s i d a d d e V a l l a d o l i d , E S - 4 7 0 1 1 V a l l a d o l i d , S p a i n bLaboratoire de Chimie Electrochimie Mole ́culaire et Chimie Analytique, Universite ́ de Brest, UMR CNRS 6521, F-29285 Brest, France cDepartamento de Matema ́ticas y Computacio ́n, Escuela Polite ́cnica Superior, Universidad de Burgos, ES-09006 Burgos, Spain dDepartamento de F ́ısica de la Materia Condensada, Facultad de F ́ısica, Universidad de Santiago de Compostela, ES-15782 Santiago de Compostela, Spain Abstract Among the two-dimensional materials of the post-graphene era, borophene has raised an enormous interest due to its unprecedented diversity of structures and the wide variety of potential applications, including its ability for hydrogen storage. In the present paper we use van der Waals-corrected density functional theory in conjunction with a quantum-thermodynamic model to investigate the hydrogen storage capacity of confining Li-decorated borophene sheets in its most stable Pmmn8 configuration. Our theoretical approach surpasses the standard density functional theory calculations only valid at zero temperature and no pressure, thus providing the gravimetric and volumetric capacities as well as the isotherms in real conditions. We show that narrow Li-decorated slit pores of borophene have a very large volumetric hydrogen storage capacity particularly at low temperature. Accordingly, nanoporous boron frameworks could be optimal for hydrogen storage in applications at low temperature, like in satellites and spatial equipments. We compare the results with those corresponding to pristine graphene slit pores. Keywords: Hydrogenstorage,2Dmaterials,boron-basedmaterials,Li-decoratedmaterials,statistical physics ∗Corresponding author Email address: ivan.cabria@uva.es (I. Cabria ) Preprint submitted to Journal of Power Sources October 16, 2020PDF Image | Hydrogen storage capacity of Li-decorated borophene
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