Li-decorated Pmmn8 phase of borophene for hydrogen storage. A van der Waals corrected density-functional theory study
Résumé
We performed standard and van der Waals-corrected density functional theory calculations to investigate the hydrogen storage capacity of a phase of borophene with Pmmn symmetry and nonzero thickness. This borophene sheet (Pmmn8) has 8 atoms in its unit cell and is more stable than the planar α sheet and that the corrugated Pmmn2 sheet (2 atoms in the unit cell). Our results show that, in pristine form, the Pmmn8 sheet is not suited for hydrogen storage applications. However, decoration with Li atoms and strain increase the hydrogen storage ability of the sheet. We performed also a detailed quantum chemical topological analysis that shows that the B–Li interaction in the hydrogenated Li-decorated Pmmn8 sheet is ionic. Our results for the adsorption of H 2 on the Li-decorated Pmmn8 sheet are compared with those obtained for the adsorption of H 2 on Ti-decorated zigzag graphene nanoribbons. © 2018 Hydrogen Energy Publications LLC
Mots clés
Atoms
Chemical analysis
Hydrogen storage
Nanoribbons
Quantum chemistry
Topology
Van der Waals forces
Density functional theory studies
Hydrogen storage capacities
Nonzero thickness
Quantum chemical
Quantum chemical topology
Topological analysis
Van der waals
Zigzag graphene nanoribbons
Density functional theory