2021
Sosa, Akari Narayama; Santiago, Francisco; Miranda, Álvaro; Trejo, Alejandro; Salazar, Fernando; Pérez, Luis Antonio; Cruz-Irisson, Miguel
Alkali and transition metal atom-functionalized germanene for hydrogen storage: A DFT investigation Artículo de revista
En: International Journal of Hydrogen Energy, vol. 46, no 38, pp. 20245-20256, 2021, ISSN: 0360-3199, (International Journal of Hydrogen Energy Special Issue devoted to the 32nd International Conference ECOS 2019).
Resumen | Enlaces | BibTeX | Etiquetas: 2D materials, Decoration, Density Functional Theory, Germanene, Hydrogen storage, Renewable energy storage
@article{SOSA202120245,
title = {Alkali and transition metal atom-functionalized germanene for hydrogen storage: A DFT investigation},
author = {Akari Narayama Sosa and Francisco Santiago and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0360319920315329},
doi = {https://doi.org/10.1016/j.ijhydene.2020.04.129},
issn = {0360-3199},
year = {2021},
date = {2021-01-01},
journal = {International Journal of Hydrogen Energy},
volume = {46},
number = {38},
pages = {20245-20256},
abstract = {In this work, we have performed density functional theory-based calculations to study the adsorption of H2 molecules on germanene decorated with alkali atoms (AM) and transition metal atoms (TM). The cohesive energy indicates that interaction between AM (TM) atoms and germanene is strong. The values of the adsorption energies of H2 molecules on the AM or TM atoms are in the range physisorption. The K-decorated germanene has the largest storage capacity, being able to bind up to six H2 molecules, whereas the Au and Na atoms adsorbed five and four H2 molecules, respectively. Li and Ag atoms can bind a maximum of three H2 molecules, while Cu-decorated germanene only adsorbed one H2 molecule. Formation energies show that all the studied cases of H2 molecules adsorbed on AM and TM atom-decorated germanene are energetically favorable. These results indicate that decorated germanene can serve as a hydrogen storage system.},
note = {International Journal of Hydrogen Energy Special Issue devoted to the 32nd International Conference ECOS 2019},
keywords = {2D materials, Decoration, Density Functional Theory, Germanene, Hydrogen storage, Renewable energy storage},
pubstate = {published},
tppubtype = {article}
}
In this work, we have performed density functional theory-based calculations to study the adsorption of H2 molecules on germanene decorated with alkali atoms (AM) and transition metal atoms (TM). The cohesive energy indicates that interaction between AM (TM) atoms and germanene is strong. The values of the adsorption energies of H2 molecules on the AM or TM atoms are in the range physisorption. The K-decorated germanene has the largest storage capacity, being able to bind up to six H2 molecules, whereas the Au and Na atoms adsorbed five and four H2 molecules, respectively. Li and Ag atoms can bind a maximum of three H2 molecules, while Cu-decorated germanene only adsorbed one H2 molecule. Formation energies show that all the studied cases of H2 molecules adsorbed on AM and TM atom-decorated germanene are energetically favorable. These results indicate that decorated germanene can serve as a hydrogen storage system.
