2024-03-29T15:56:29Zhttp://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/367322021-06-23T10:24:23Zcom_10324_1159com_10324_931com_10324_894col_10324_1310
Li-decorated Pmmn8 phase of borophene for hydrogen storage. A van der Waals corrected density-functional theory study
Lebon, Alexandre
Aguilera del Toro, Rodrigo Humberto
Gallego, Luis Javier
Vega Hierro, Andrés
Producción Científica
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 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 H2 on the Li-decorated Pmmn8 sheet are compared
with those obtained for the adsorption of H2 on Ti-decorated zigzag
graphene nanoribbons.
2019-07-08T11:16:35Z
2019-07-08T11:16:35Z
2019
info:eu-repo/semantics/article
International Journal of Hydrogen Energy, 2019, vol. 44, n. 2. p. 1021-1033
0360-3199
http://uvadoc.uva.es/handle/10324/36732
https://doi.org/10.1016/j.ijhydene.2018.10.241
eng
https://www.sciencedirect.com/science/article/pii/S0360319918335493
info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
©2018 Hydrogen Energy Publications LLC
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Elsevier
SI