2022
Cid, Brandom Jhoseph; Sosa, Akari Narayama; Miranda, Álvaro; Pérez, Luis Antonio; Salazar, Fernando; Mtz-Enriquez, Arturo I.; Cruz-Irisson, Miguel
Enhanced reversible hydrogen storage performance of light metal-decorated boron-doped siligene: A DFT study Artículo de revista
En: International Journal of Hydrogen Energy, vol. 47, no 97, pp. 41310-41319, 2022, ISSN: 0360-3199, (Future Energy & Materials).
Resumen | Enlaces | BibTeX | Etiquetas: 2D materials, Doping, Energy storage, Hydrogen storage, Siligene
@article{CID202241310,
title = {Enhanced reversible hydrogen storage performance of light metal-decorated boron-doped siligene: A DFT study},
author = {Brandom Jhoseph Cid and Akari Narayama Sosa and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Fernando Salazar and Arturo I. Mtz-Enriquez and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0360319922012332},
doi = {https://doi.org/10.1016/j.ijhydene.2022.03.153},
issn = {0360-3199},
year = {2022},
date = {2022-01-01},
journal = {International Journal of Hydrogen Energy},
volume = {47},
number = {97},
pages = {41310-41319},
abstract = {The use of nanomaterials for hydrogen storage could play a very important role in the large-scale utilization of hydrogen as an energy source. However, nowadays several potential hydrogen storage nanomaterials do not have a large gravimetric density and stability at room temperature. In this work, we have investigated the hydrogen storage performances of Na-, K- and Ca-decorated B-doped siligene monolayer (BSiGeML) using density functional theory calculations. The results show that boron doping improves the interaction between the metal adatom and the siligene monolayer (SiGeML). The K- and Ca-decorated BSiGeMLs can bind up to seven H2 molecules per metal adatom, whereas Na-decorated BSiGeML only adsorb four H2 molecules per adsorption site. The effect of temperature and pressure on the hydrogen storage capacity of BSiGeMLs was also evaluated. At room temperature, all the H2 molecules adsorbed on Na-, and Ca-decorated BSiGeML are stable at mild pressure. The metal decoration of both sides of BSiGeML may lead to hydrogen gravimetric densities exceeding the target of 5.5 wt% proposed by DOE for the year 2025. K- and Ca-decorated BSiGeML could be efficient hydrogen molecular storage media compared to undoped SiGeML and other 2D pristine materials.},
note = {Future Energy \& Materials},
keywords = {2D materials, Doping, Energy storage, Hydrogen storage, Siligene},
pubstate = {published},
tppubtype = {article}
}
The use of nanomaterials for hydrogen storage could play a very important role in the large-scale utilization of hydrogen as an energy source. However, nowadays several potential hydrogen storage nanomaterials do not have a large gravimetric density and stability at room temperature. In this work, we have investigated the hydrogen storage performances of Na-, K- and Ca-decorated B-doped siligene monolayer (BSiGeML) using density functional theory calculations. The results show that boron doping improves the interaction between the metal adatom and the siligene monolayer (SiGeML). The K- and Ca-decorated BSiGeMLs can bind up to seven H2 molecules per metal adatom, whereas Na-decorated BSiGeML only adsorb four H2 molecules per adsorption site. The effect of temperature and pressure on the hydrogen storage capacity of BSiGeMLs was also evaluated. At room temperature, all the H2 molecules adsorbed on Na-, and Ca-decorated BSiGeML are stable at mild pressure. The metal decoration of both sides of BSiGeML may lead to hydrogen gravimetric densities exceeding the target of 5.5 wt% proposed by DOE for the year 2025. K- and Ca-decorated BSiGeML could be efficient hydrogen molecular storage media compared to undoped SiGeML and other 2D pristine materials.
2021
Sosa, Akari Narayama; Cid, Brandom Jhoseph; Miranda, Álvaro; Pérez, Luis Antonio; Salazar, Fernando; Trejo, Alejandro; Cruz-Irisson, Miguel
Light metal functionalized two-dimensional siligene for high capacity hydrogen storage: DFT study Artículo de revista
En: International Journal of Hydrogen Energy, vol. 46, no 57, pp. 29348-29360, 2021, ISSN: 0360-3199, (HYDROGEN ENERGY SYSTEMS).
Resumen | Enlaces | BibTeX | Etiquetas: 2D materials, Alkali metals, DFT, Hydrogen storage, Renewable energy, Siligene
@article{SOSA202129348,
title = {Light metal functionalized two-dimensional siligene for high capacity hydrogen storage: DFT study},
author = {Akari Narayama Sosa and Brandom Jhoseph Cid and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Fernando Salazar and Alejandro Trejo and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0360319920340246},
doi = {https://doi.org/10.1016/j.ijhydene.2020.10.175},
issn = {0360-3199},
year = {2021},
date = {2021-01-01},
journal = {International Journal of Hydrogen Energy},
volume = {46},
number = {57},
pages = {29348-29360},
abstract = {In this work, the hydrogen storage capacities of two-dimensional siligene (2D-SiGe) functionalized with alkali metal (AM) and alkali-earth metal (AEM) atoms were studied using density functional theory calculations. One AM (Li, Na, K) or AEM (Be, Mg, Ca) atom was placed on the 2D-SiGe surface, and several H2 molecules were placed in the vicinity of the adatom. The results demonstrate that the most favorable siligene site for the adsorption of Li, Na, K and Be atoms is the hollow site, while for the Mg and Ca atoms is the down site. The AM atoms are the only ones with considerable binding energies on the SiGe nanosheets. Pristine 2D-SiGe slightly adsorbs one H2 molecule per hollow site and, therefore, it is not suitable for hydrogen storage. In some of the AM- and AEM-decorated 2D-SiGe, several hydrogen molecules can be physisorbed. In particular, the Na-, K- and Ca-functionalized 2D-SiGe can adsorb six hydrogen molecules, whereas Li and Mg atoms adsorbed three hydrogen molecules, and the Be adatom only adsorbed one hydrogen molecule. The complexes formed by hydrogen molecules adsorbed on the analyzed metal decorated 2D-SiGe are energetically stable, indicating that functionalized 2D-SiGe could be an efficient molecular hydrogen storage media.},
note = {HYDROGEN ENERGY SYSTEMS},
keywords = {2D materials, Alkali metals, DFT, Hydrogen storage, Renewable energy, Siligene},
pubstate = {published},
tppubtype = {article}
}
In this work, the hydrogen storage capacities of two-dimensional siligene (2D-SiGe) functionalized with alkali metal (AM) and alkali-earth metal (AEM) atoms were studied using density functional theory calculations. One AM (Li, Na, K) or AEM (Be, Mg, Ca) atom was placed on the 2D-SiGe surface, and several H2 molecules were placed in the vicinity of the adatom. The results demonstrate that the most favorable siligene site for the adsorption of Li, Na, K and Be atoms is the hollow site, while for the Mg and Ca atoms is the down site. The AM atoms are the only ones with considerable binding energies on the SiGe nanosheets. Pristine 2D-SiGe slightly adsorbs one H2 molecule per hollow site and, therefore, it is not suitable for hydrogen storage. In some of the AM- and AEM-decorated 2D-SiGe, several hydrogen molecules can be physisorbed. In particular, the Na-, K- and Ca-functionalized 2D-SiGe can adsorb six hydrogen molecules, whereas Li and Mg atoms adsorbed three hydrogen molecules, and the Be adatom only adsorbed one hydrogen molecule. The complexes formed by hydrogen molecules adsorbed on the analyzed metal decorated 2D-SiGe are energetically stable, indicating that functionalized 2D-SiGe could be an efficient molecular hydrogen storage media.
Cid, Brandom Jhoseph; Sosa, Akari Narayama; Miranda, Álvaro; Pérez, Luis A.; Salazar, Fernando; Cruz-Irisson, Miguel
Hydrogen storage on metal decorated pristine siligene and metal decorated boron-doped siligene Artículo de revista
En: Materials Letters, vol. 293, pp. 129743, 2021, ISSN: 0167-577X.
Resumen | Enlaces | BibTeX | Etiquetas: 2D materials, Doping, Energy storage, Hydrogen storage, Siligene
@article{CID2021129743,
title = {Hydrogen storage on metal decorated pristine siligene and metal decorated boron-doped siligene},
author = {Brandom Jhoseph Cid and Akari Narayama Sosa and \'{A}lvaro Miranda and Luis A. P\'{e}rez and Fernando Salazar and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0167577X21004390},
doi = {https://doi.org/10.1016/j.matlet.2021.129743},
issn = {0167-577X},
year = {2021},
date = {2021-01-01},
journal = {Materials Letters},
volume = {293},
pages = {129743},
abstract = {In this work, two schemes were studied to improve hydrogen storage on metal decorated two-dimensional siligene (SiGe). In the first one, Li-, Sc- and Ti atoms are adsorbed on pristine siligene monolayer (SiGeML), while in the second scheme Li-, Sc- and Ti atoms decorated B-doped siligene monolayer (BSiGeML). The results show that boron doping improves the interaction between metal atom and SiGeML. The numerical results indicate that H2 molecules are slightly physisorbed on the Li atom, while they are strongly physisorbed on Sc- and Ti-decorated monolayers. The Sc-decorated BSiGeML and Sc-decorated SiGeML have the highest hydrogen storage capacity, both systems were capable of storing five H2 molecules, whereas Li- and Ti-decorated BSiGeML and Ti-decorated SiGeML can adsorb up to four H2 molecules. SiGeML and BSiGeML decorated with Sc atoms could have potential as efficient hydrogen molecular storage media.},
keywords = {2D materials, Doping, Energy storage, Hydrogen storage, Siligene},
pubstate = {published},
tppubtype = {article}
}
In this work, two schemes were studied to improve hydrogen storage on metal decorated two-dimensional siligene (SiGe). In the first one, Li-, Sc- and Ti atoms are adsorbed on pristine siligene monolayer (SiGeML), while in the second scheme Li-, Sc- and Ti atoms decorated B-doped siligene monolayer (BSiGeML). The results show that boron doping improves the interaction between metal atom and SiGeML. The numerical results indicate that H2 molecules are slightly physisorbed on the Li atom, while they are strongly physisorbed on Sc- and Ti-decorated monolayers. The Sc-decorated BSiGeML and Sc-decorated SiGeML have the highest hydrogen storage capacity, both systems were capable of storing five H2 molecules, whereas Li- and Ti-decorated BSiGeML and Ti-decorated SiGeML can adsorb up to four H2 molecules. SiGeML and BSiGeML decorated with Sc atoms could have potential as efficient hydrogen molecular storage media.
