RT info:eu-repo/semantics/article
T1 Li-decorated Pmmn8 phase of borophene for hydrogen storage. A van der Waals corrected density-functional theory study
A1 Lebon, Alexandre
A1 Aguilera del Toro, Rodrigo Humberto
A1 Gallego, Luis Javier
A1 Vega Hierro, Andrés
K1 Hydrogen storage
K1 Almacenamiento de hidrógeno
K1 Quantum topological chemistry
K1 Química cuántica topológica
K1 Density functional theory
K1 Teoría del funcional de densidad
AB We performed standard and van der Waals-corrected density functional theorycalculations to investigate the hydrogen storage capacity of a phase ofborophene with Pmmn symmetry and nonzero thickness. This borophenesheet (Pmmn8) has 8 atoms in its unit cell and is more stable than theplanar   sheet and that the corrugated Pmmn2 sheet (2 atoms in the unitcell). Our results show that, in pristine form, the Pmmn8 sheet is not suitedfor hydrogen storage applications. However, decoration with Li atoms andstrain increase the hydrogen storage ability of the sheet. We performed alsoa detailed quantum chemical topological analysis that shows that the B-Liinteraction in the hydrogenated Li-decorated Pmmn8 sheet is ionic. Ourresults for the adsorption of H2 on the Li-decorated Pmmn8 sheet are comparedwith those obtained for the adsorption of H2 on Ti-decorated zigzaggraphene nanoribbons.
PB Elsevier
SN 0360-3199
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/36732
UL http://uvadoc.uva.es/handle/10324/36732
LA eng
NO International Journal of Hydrogen Energy, 2019, vol. 44, n. 2. p. 1021-1033
NO Producción Científica
DS UVaDOC
RD 26-abr-2024