2021
Sosa, Akari Narayama; Miranda, Álvaro; Pérez, Luis Antonio; Trejo, Alejandro; Cruz-Irisson, Miguel
CO and CO2 adsorption performance of transition metal-functionalized germanene Artículo de revista
En: Materials Letters, vol. 300, pp. 130201, 2021, ISSN: 0167-577X.
Resumen | Enlaces | BibTeX | Etiquetas: 2D materials, Adsorption energy, DFT, Gas sensing, Germanene, Sensors
@article{SOSA2021130201,
title = {CO and CO2 adsorption performance of transition metal-functionalized germanene},
author = {Akari Narayama Sosa and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Alejandro Trejo and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0167577X21008983},
doi = {https://doi.org/10.1016/j.matlet.2021.130201},
issn = {0167-577X},
year = {2021},
date = {2021-01-01},
journal = {Materials Letters},
volume = {300},
pages = {130201},
abstract = {In this work, the pristine and transition metal (TM)-functionalized germanene are investigated for sensing applications. Firstly, the detection of CO and CO2 molecules by pristine germanene is considered, and the numerical results show that adsorption energy values are in the physisorption range. Then, the adsorption of CO and CO2 molecules on Cu-, Ag-, and Au-functionalized germanene is studied. Results show that germanene functionalization with TM atoms considerably improves the interaction towards CO molecule when bound through the C atom [CO(C)], in the chemisorption range. On the other hand, numerical results show that the germanene sensing capabilities for the CO(O) and CO2 molecules do not improve with TM, these were adsorbed in the physisorption interval. Results suggest that the TM-functionalized germanene can have potential uses in CO sensing.},
keywords = {2D materials, Adsorption energy, DFT, Gas sensing, Germanene, Sensors},
pubstate = {published},
tppubtype = {article}
}
In this work, the pristine and transition metal (TM)-functionalized germanene are investigated for sensing applications. Firstly, the detection of CO and CO2 molecules by pristine germanene is considered, and the numerical results show that adsorption energy values are in the physisorption range. Then, the adsorption of CO and CO2 molecules on Cu-, Ag-, and Au-functionalized germanene is studied. Results show that germanene functionalization with TM atoms considerably improves the interaction towards CO molecule when bound through the C atom [CO(C)], in the chemisorption range. On the other hand, numerical results show that the germanene sensing capabilities for the CO(O) and CO2 molecules do not improve with TM, these were adsorbed in the physisorption interval. Results suggest that the TM-functionalized germanene can have potential uses in CO sensing.
Arellano, Lucía G.; Santiago, Francisco; Miranda, Álvaro; Salazar, Fernando; Trejo, Alejandro; Pérez, Luis A.; Cruz-Irisson, Miguel
Hydrogen storage capacities of alkali and alkaline-earth metal atoms on SiC monolayer: A first-principles study Artículo de revista
En: International Journal of Hydrogen Energy, vol. 46, no 38, pp. 20266-20279, 2021, ISSN: 0360-3199, (International Journal of Hydrogen Energy Special Issue devoted to the 32nd International Conference ECOS 2019).
Resumen | Enlaces | BibTeX | Etiquetas: 2D monolayers, Adsorption energy, DFT, Hydrogen storage, Silicon carbide
@article{ARELLANO202120266,
title = {Hydrogen storage capacities of alkali and alkaline-earth metal atoms on SiC monolayer: A first-principles study},
author = {Luc\'{i}a G. Arellano and Francisco Santiago and \'{A}lvaro Miranda and Fernando Salazar and Alejandro Trejo and Luis A. P\'{e}rez and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0360319920310144},
doi = {https://doi.org/10.1016/j.ijhydene.2020.03.078},
issn = {0360-3199},
year = {2021},
date = {2021-01-01},
journal = {International Journal of Hydrogen Energy},
volume = {46},
number = {38},
pages = {20266-20279},
abstract = {A detailed theoretical Density-Functional-Theory-based investigation of hydrogen adsorption on silicon carbide monolayers (SiC-ML) decorated with alkali and alkaline-earth metal atoms is presented. The results show that the favourable position for all adsorbed metal atoms is above a Si atom. These metal atoms are chemisorbed to the SiC-ML, except for Mg which is physisorbed. The adsorbed atoms act in turn as adsorption sites for H2 molecules. The single-sided K-functionalized SiC-ML can store up to six H2 molecules. For double-side K-decorated SiC-ML, up to ten H2 molecules can be captured. In all cases, the H2 molecules are physisorbed. This is beneficial because the breaking of chemical bonds, which otherwise would be needed to make use of the stored H2, is energetically expensive. These results find decorated SiC-ML as a promising material for hydrogen storage systems.},
note = {International Journal of Hydrogen Energy Special Issue devoted to the 32nd International Conference ECOS 2019},
keywords = {2D monolayers, Adsorption energy, DFT, Hydrogen storage, Silicon carbide},
pubstate = {published},
tppubtype = {article}
}
A detailed theoretical Density-Functional-Theory-based investigation of hydrogen adsorption on silicon carbide monolayers (SiC-ML) decorated with alkali and alkaline-earth metal atoms is presented. The results show that the favourable position for all adsorbed metal atoms is above a Si atom. These metal atoms are chemisorbed to the SiC-ML, except for Mg which is physisorbed. The adsorbed atoms act in turn as adsorption sites for H2 molecules. The single-sided K-functionalized SiC-ML can store up to six H2 molecules. For double-side K-decorated SiC-ML, up to ten H2 molecules can be captured. In all cases, the H2 molecules are physisorbed. This is beneficial because the breaking of chemical bonds, which otherwise would be needed to make use of the stored H2, is energetically expensive. These results find decorated SiC-ML as a promising material for hydrogen storage systems.
