2024
Hernández-Hernández, Ivonne J.; Santiago, Francisco; Marcos-Viquez, Alma L.; Miranda, Álvaro; Cruz-Irisson, Miguel; Pérez, Luis A.
A comparative DFT study of CO and NO capture by copper- and titanium-functionalized SiC and GeC monolayers Artículo de revista
En: Materials Letters, vol. 370, pp. 136805, 2024, ISSN: 0167-577X.
Resumen | Enlaces | BibTeX | Etiquetas: Functionalized two-dimensional materials, Gas sensors, Germanium carbide, Silicon carbide, Toxic gas capture
@article{HERNANDEZHERNANDEZ2024136805,
title = {A comparative DFT study of CO and NO capture by copper- and titanium-functionalized SiC and GeC monolayers},
author = {Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and Francisco Santiago and Alma L. Marcos-Viquez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},
url = {https://www.sciencedirect.com/science/article/pii/S0167577X24009443},
doi = {https://doi.org/10.1016/j.matlet.2024.136805},
issn = {0167-577X},
year = {2024},
date = {2024-01-01},
urldate = {2024-01-01},
journal = {Materials Letters},
volume = {370},
pages = {136805},
abstract = {In this work, the interactions of NO and CO molecules with silicon carbide (SiC) and germanium carbide (GeC) graphene-like nanosheets, functionalized with titanium and copper atoms, are comparatively studied through density-functional calculations. The results indicate that NO and CO molecules are only slightly adsorbed on the pristine carbide nanosheets. Also, the copper and titanium adatoms are chemisorbed on the monolayers, leading to stable functionalized carbide nanosheets. These adatoms greatly enhance the binding energies of CO and NO. In particular, the titanium-functionalized GeC monolayers display the highest adsorption energies for CO and NO and also the largest changes in their work functions upon molecule adsorption, indicating that they could be useful for trapping or detecting these molecules.},
keywords = {Functionalized two-dimensional materials, Gas sensors, Germanium carbide, Silicon carbide, Toxic gas capture},
pubstate = {published},
tppubtype = {article}
}
In this work, the interactions of NO and CO molecules with silicon carbide (SiC) and germanium carbide (GeC) graphene-like nanosheets, functionalized with titanium and copper atoms, are comparatively studied through density-functional calculations. The results indicate that NO and CO molecules are only slightly adsorbed on the pristine carbide nanosheets. Also, the copper and titanium adatoms are chemisorbed on the monolayers, leading to stable functionalized carbide nanosheets. These adatoms greatly enhance the binding energies of CO and NO. In particular, the titanium-functionalized GeC monolayers display the highest adsorption energies for CO and NO and also the largest changes in their work functions upon molecule adsorption, indicating that they could be useful for trapping or detecting these molecules.
2021
Marcos-Viquez, Alma L.; Miranda, Álvaro; Cruz-Irisson, Miguel; Pérez, Luis A.
Gas adsorption enhancement on transition-metal-decorated tin carbide monolayers Artículo de revista
En: Materials Letters, vol. 298, pp. 130030, 2021, ISSN: 0167-577X.
Resumen | Enlaces | BibTeX | Etiquetas: Electronic materials, Gas sensors, Tin carbide monolayers, Transition metal adatoms
@article{MARCOSVIQUEZ2021130030,
title = {Gas adsorption enhancement on transition-metal-decorated tin carbide monolayers},
author = {Alma L. Marcos-Viquez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},
url = {https://www.sciencedirect.com/science/article/pii/S0167577X21007266},
doi = {https://doi.org/10.1016/j.matlet.2021.130030},
issn = {0167-577X},
year = {2021},
date = {2021-01-01},
journal = {Materials Letters},
volume = {298},
pages = {130030},
abstract = {The interaction between diatomic gas molecules O2, N2 and NO with tin carbide monolayers (2DSnC) decorated with transition-metal (TM) atoms (Au, Ag and Cu) was investigated by using density functional calculations. The results indicate that the addition of TM atoms to 2DSnC considerably improves the molecule adsorption energy. The most stable molecule adsorption configurations and energies, together with the electronic properties of the molecule-TM-2DSnC complexes, were also obtained. The Cu adatom has the largest molecule adsorption-energy enhancement followed, in decreasing order, by Au and Ag. In general, NO is strongly bound to TM-2DSnC, followed by O2. Moreover, when O2 interacts with the Au adatom, it is spontaneously dissociated. N2 is, in comparison with the other studied molecules, less strongly adsorbed to TM-decorated 2DSnC. The results indicate that Cu- and Ag-2DSnC could be used as NO traps.},
keywords = {Electronic materials, Gas sensors, Tin carbide monolayers, Transition metal adatoms},
pubstate = {published},
tppubtype = {article}
}
The interaction between diatomic gas molecules O2, N2 and NO with tin carbide monolayers (2DSnC) decorated with transition-metal (TM) atoms (Au, Ag and Cu) was investigated by using density functional calculations. The results indicate that the addition of TM atoms to 2DSnC considerably improves the molecule adsorption energy. The most stable molecule adsorption configurations and energies, together with the electronic properties of the molecule-TM-2DSnC complexes, were also obtained. The Cu adatom has the largest molecule adsorption-energy enhancement followed, in decreasing order, by Au and Ag. In general, NO is strongly bound to TM-2DSnC, followed by O2. Moreover, when O2 interacts with the Au adatom, it is spontaneously dissociated. N2 is, in comparison with the other studied molecules, less strongly adsorbed to TM-decorated 2DSnC. The results indicate that Cu- and Ag-2DSnC could be used as NO traps.
Marcos-Viquez, Alma L.; Miranda, Álvaro; Cruz-Irisson, Miguel; Pérez, Luis A.
Tin carbide monolayers as potential gas sensors Artículo de revista
En: Materials Letters, vol. 294, pp. 129751, 2021, ISSN: 0167-577X.
Resumen | Enlaces | BibTeX | Etiquetas: Electronic materials, Gas sensors, Nanocrystalline materials, NO dissociation, Tin carbide monolayers
@article{MARCOSVIQUEZ2021129751,
title = {Tin carbide monolayers as potential gas sensors},
author = {Alma L. Marcos-Viquez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},
url = {https://www.sciencedirect.com/science/article/pii/S0167577X2100447X},
doi = {https://doi.org/10.1016/j.matlet.2021.129751},
issn = {0167-577X},
year = {2021},
date = {2021-01-01},
journal = {Materials Letters},
volume = {294},
pages = {129751},
abstract = {We theoretically address the capability of tin carbide (SnC) nanosheets, with honeycomb lattice structure, as molecular sensors or scavengers of NO, NO2 and SO2 toxic gas molecules, by using density functional calculations. The results show that NO, NO2 and SO2 molecules are chemisorbed on the SnC monolayers (2DSnC) with adsorption energies larger than 1 eV, where the stable configurations correspond to those where the N or S atoms are bonded to the C atom of the nanosheet. Moreover, NO2 can also be dissociated into NO and O on the 2DSnC, with an energy gain of 2.7 eV. Finally, the electronic properties of the formed complexes are discussed. In particular, the values of their band gaps could, in principle, allow the discrimination between sulphur and nitric oxides.},
keywords = {Electronic materials, Gas sensors, Nanocrystalline materials, NO dissociation, Tin carbide monolayers},
pubstate = {published},
tppubtype = {article}
}
We theoretically address the capability of tin carbide (SnC) nanosheets, with honeycomb lattice structure, as molecular sensors or scavengers of NO, NO2 and SO2 toxic gas molecules, by using density functional calculations. The results show that NO, NO2 and SO2 molecules are chemisorbed on the SnC monolayers (2DSnC) with adsorption energies larger than 1 eV, where the stable configurations correspond to those where the N or S atoms are bonded to the C atom of the nanosheet. Moreover, NO2 can also be dissociated into NO and O on the 2DSnC, with an energy gain of 2.7 eV. Finally, the electronic properties of the formed complexes are discussed. In particular, the values of their band gaps could, in principle, allow the discrimination between sulphur and nitric oxides.
2020
Marcos-Viquez, Alma L.; Miranda, Álvaro; Cruz-Irisson, Miguel; Pérez, Luis A.
Mechanical and Electronic Properties of Tin Carbide Nanowires Artículo de revista
En: physica status solidi (a), vol. 217, no 5, pp. 1900590, 2020.
Resumen | Enlaces | BibTeX | Etiquetas: density functional theory calculations, electronic band structures, Gas sensors, silicon carbide nanowires, tin carbide nanowires, Young's moduli
@article{https://doi.org/10.1002/pssa.201900590,
title = {Mechanical and Electronic Properties of Tin Carbide Nanowires},
author = {Alma L. Marcos-Viquez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.201900590},
doi = {https://doi.org/10.1002/pssa.201900590},
year = {2020},
date = {2020-01-01},
journal = {physica status solidi (a)},
volume = {217},
number = {5},
pages = {1900590},
abstract = {Herein, the mechanical and electronic properties of tin carbide nanowires (NWs) with zinc-blende structure are theoretically investigated using density functional calculations within the generalized gradient approximation. The axes of the studied NWs, which have hexagonal cross sections of six different sizes, are taken along the [111] crystallographic direction, and their surfaces are passivated with either hydrogen or fluorine. The effects of diameter size and chemical passivation on the cohesive energy, electronic structure, and Young's modulus of the various studied NWs are discussed. Moreover, the results obtained are compared with those corresponding to silicon and silicon carbide NWs with similar structures. Finally, the adsorption of carbon monoxide (CO) and nitric oxide (NO) molecules on tin carbide NWs is addressed.},
keywords = {density functional theory calculations, electronic band structures, Gas sensors, silicon carbide nanowires, tin carbide nanowires, Young's moduli},
pubstate = {published},
tppubtype = {article}
}
Herein, the mechanical and electronic properties of tin carbide nanowires (NWs) with zinc-blende structure are theoretically investigated using density functional calculations within the generalized gradient approximation. The axes of the studied NWs, which have hexagonal cross sections of six different sizes, are taken along the [111] crystallographic direction, and their surfaces are passivated with either hydrogen or fluorine. The effects of diameter size and chemical passivation on the cohesive energy, electronic structure, and Young's modulus of the various studied NWs are discussed. Moreover, the results obtained are compared with those corresponding to silicon and silicon carbide NWs with similar structures. Finally, the adsorption of carbon monoxide (CO) and nitric oxide (NO) molecules on tin carbide NWs is addressed.
