2026-05-05T11:12:39Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/367322025-03-26T19:10:03Zcom_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 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