2023
Arellano, Lucia G.; Marcos-Viquez, Alma L.; Santiago, Francisco De; Miranda, Álvaro; Pérez, Luis A.; Nakamura, Jun; Cruz-Irisson, Miguel
Hydrogen storage on tin carbide monolayers with transition metal adatoms Artículo de revista
En: International Journal of Hydrogen Energy, 2023, ISSN: 0360-3199.
Resumen | Enlaces | BibTeX | Etiquetas: 2D materials, DFT, Hydrogen storage, Tin carbide, Transition metals
@article{ARELLANO2023,
title = {Hydrogen storage on tin carbide monolayers with transition metal adatoms},
author = {Lucia G. Arellano and Alma L. Marcos-Viquez and Francisco De Santiago and \'{A}lvaro Miranda and Luis A. P\'{e}rez and Jun Nakamura and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0360319923018621},
doi = {https://doi.org/10.1016/j.ijhydene.2023.04.127},
issn = {0360-3199},
year = {2023},
date = {2023-01-01},
journal = {International Journal of Hydrogen Energy},
abstract = {In this work, we employ Density Functional Theory to study the effects of decoration with transition metal (TM) atoms\textemdashAg, Au, Cu, Sc, Ti and Pd\textemdashon the H2 adsorption properties of tin carbide monolayers (SnC-ML), as a prospective material for hydrogen storage. The results indicate that TM adatoms are strongly bonded to the SnC-ML and that electronic charge is transferred from the adatoms to the SnC-ML. In particular, it is found that Sc and Ti are chemisorbed on SnC-ML with strong binding energies. The most stable adsorption site for these metal atoms is above Sn atoms of the SnC-ML. Also, these TM atoms exhibit the higher hydrogen-storage capacities with up to four hydrogen molecules per adatom. In contrast, the other studied metals have at most 2 hydrogen molecules adsorbed. Approximate temperature- and pressure-dependent curves suggest that, to storage hydrogen, Sc- and Ti-decorated SnC-ML should be cooled under freezing temperatures, or kept at 1 MPa and 2.5 MPa, respectively, which are much lower pressures than those currently used in vehicular tanks, which attain pressures of 35 MPa. These results indicate that Sc and Ti decorated SnC-ML can be useful as hydrogen-storage solid-state devices.},
keywords = {2D materials, DFT, Hydrogen storage, Tin carbide, Transition metals},
pubstate = {published},
tppubtype = {article}
}
In this work, we employ Density Functional Theory to study the effects of decoration with transition metal (TM) atoms—Ag, Au, Cu, Sc, Ti and Pd—on the H2 adsorption properties of tin carbide monolayers (SnC-ML), as a prospective material for hydrogen storage. The results indicate that TM adatoms are strongly bonded to the SnC-ML and that electronic charge is transferred from the adatoms to the SnC-ML. In particular, it is found that Sc and Ti are chemisorbed on SnC-ML with strong binding energies. The most stable adsorption site for these metal atoms is above Sn atoms of the SnC-ML. Also, these TM atoms exhibit the higher hydrogen-storage capacities with up to four hydrogen molecules per adatom. In contrast, the other studied metals have at most 2 hydrogen molecules adsorbed. Approximate temperature- and pressure-dependent curves suggest that, to storage hydrogen, Sc- and Ti-decorated SnC-ML should be cooled under freezing temperatures, or kept at 1 MPa and 2.5 MPa, respectively, which are much lower pressures than those currently used in vehicular tanks, which attain pressures of 35 MPa. These results indicate that Sc and Ti decorated SnC-ML can be useful as hydrogen-storage solid-state devices.
2021
Arellano, Lucia G.; Santiago, Francisco De; Miranda, Álvaro; Hernández-Hernández, Ivonne J.; Pérez, Luis A.; Cruz-Irisson, Miguel
Hydrogen storage on bidimensional GeC with transition metal adatoms Artículo de revista
En: Materials Letters, vol. 300, pp. 130239, 2021, ISSN: 0167-577X.
Resumen | Enlaces | BibTeX | Etiquetas: DFT, Germanium carbide, Green energy, Hydrogen storage, Transition metals, Two-dimensional materials
@article{ARELLANO2021130239,
title = {Hydrogen storage on bidimensional GeC with transition metal adatoms},
author = {Lucia G. Arellano and Francisco De Santiago and \'{A}lvaro Miranda and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and Luis A. P\'{e}rez and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0167577X21009368},
doi = {https://doi.org/10.1016/j.matlet.2021.130239},
issn = {0167-577X},
year = {2021},
date = {2021-01-01},
journal = {Materials Letters},
volume = {300},
pages = {130239},
abstract = {A density functional theory study is undertaken to explore H2 physisorption in bidimensional germanium carbide (GeC) decorated with transition metals (Cu, Ag and Au). Adsorption energy results show that the Au and Cu metal atoms are preferentially chemisorbed to a carbon atom, while Ag is adsorbed over a Ge\textendashC bond. Hydrogen molecules are weakly adsorbed to the adatom, and the interaction mainly occurs between the charge density of the H\textendashH bond and the slightly positively charged adatom. The Ag-decorated GeC monolayer possesses the maximum hydrogen storage capacity with seven molecules adsorbed on the adatom. We think this work could encourage theoretical and experimental studies of the GeC monolayer and related two-dimensional materials for green energy development applications.},
keywords = {DFT, Germanium carbide, Green energy, Hydrogen storage, Transition metals, Two-dimensional materials},
pubstate = {published},
tppubtype = {article}
}
A density functional theory study is undertaken to explore H2 physisorption in bidimensional germanium carbide (GeC) decorated with transition metals (Cu, Ag and Au). Adsorption energy results show that the Au and Cu metal atoms are preferentially chemisorbed to a carbon atom, while Ag is adsorbed over a Ge–C bond. Hydrogen molecules are weakly adsorbed to the adatom, and the interaction mainly occurs between the charge density of the H–H bond and the slightly positively charged adatom. The Ag-decorated GeC monolayer possesses the maximum hydrogen storage capacity with seven molecules adsorbed on the adatom. We think this work could encourage theoretical and experimental studies of the GeC monolayer and related two-dimensional materials for green energy development applications.
