2020
González, Israel; Santiago, Francisco De; Arellano, Lucía G.; Miranda, Álvaro; Trejo, Alejandro; Salazar, Fernando; Cruz-Irisson, Miguel
Theoretical modelling of porous silicon decorated with metal atoms for hydrogen storage Artículo de revista
En: International Journal of Hydrogen Energy, vol. 45, no 49, pp. 26321-26333, 2020, ISSN: 0360-3199, (Progress in Hydrogen Production and Utilization).
Resumen | Enlaces | BibTeX | Etiquetas: Beryllium, DFT, Hydrogen storage, Lithium, Palladium, porous silicon
@article{GONZALEZ202026321,
title = {Theoretical modelling of porous silicon decorated with metal atoms for hydrogen storage},
author = {Israel Gonz\'{a}lez and Francisco De Santiago and Luc\'{i}a G. Arellano and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0360319920318784},
doi = {https://doi.org/10.1016/j.ijhydene.2020.05.097},
issn = {0360-3199},
year = {2020},
date = {2020-01-01},
journal = {International Journal of Hydrogen Energy},
volume = {45},
number = {49},
pages = {26321-26333},
abstract = {There is experimental evidence suggesting that metal adatoms enhance the physisorption of hydrogen molecules in porous silicon. However, theoretical reports about the physical properties for this material to be suitable for hydrogen storage are scarce. Thus, in this work we employ Density Functional Theory to study the effects of decoration with metals on the hydrogen-adsorption properties on hydrogen-passivated porous silicon. The results indicate that lithium and palladium decorating atoms are strongly bonded to the porous silicon\textemdashpreventing the adverse effects of clusterization\textemdashwhile beryllium is not. Lithium and palladium exhibit physisorption capacity up to 5 and 4 hydrogen molecules per adatom, respectively. In contrast, adsorption of hydrogen molecules in beryllium is too weak as the adatom is not chemisorbed on the surface of the pore. The hydrogen passivation of the pore surface proves to be beneficial for a strong chemisorption of the decorating atoms.},
note = {Progress in Hydrogen Production and Utilization},
keywords = {Beryllium, DFT, Hydrogen storage, Lithium, Palladium, porous silicon},
pubstate = {published},
tppubtype = {article}
}
There is experimental evidence suggesting that metal adatoms enhance the physisorption of hydrogen molecules in porous silicon. However, theoretical reports about the physical properties for this material to be suitable for hydrogen storage are scarce. Thus, in this work we employ Density Functional Theory to study the effects of decoration with metals on the hydrogen-adsorption properties on hydrogen-passivated porous silicon. The results indicate that lithium and palladium decorating atoms are strongly bonded to the porous silicon—preventing the adverse effects of clusterization—while beryllium is not. Lithium and palladium exhibit physisorption capacity up to 5 and 4 hydrogen molecules per adatom, respectively. In contrast, adsorption of hydrogen molecules in beryllium is too weak as the adatom is not chemisorbed on the surface of the pore. The hydrogen passivation of the pore surface proves to be beneficial for a strong chemisorption of the decorating atoms.
