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.
Marcos-Viquez, Alma L.; Miranda, Álvaro; Cruz-Irisson, Miguel; Pérez, Luis A.
Molecular oxygen dissociation on tin carbide monolayers with gold adatoms Artículo de revista
En: Materials Letters, vol. 293, pp. 129675, 2021, ISSN: 0167-577X.
Resumen | Enlaces | BibTeX | Etiquetas: Electronic materials, Oxygen dissociation, Single-atom catalysis, Tin carbide monolayers
@article{MARCOSVIQUEZ2021129675,
title = {Molecular oxygen dissociation on tin carbide monolayers with gold adatoms},
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/S0167577X21003712},
doi = {https://doi.org/10.1016/j.matlet.2021.129675},
issn = {0167-577X},
year = {2021},
date = {2021-01-01},
journal = {Materials Letters},
volume = {293},
pages = {129675},
abstract = {In this work, the interactions between oxygen molecule O2 with pristine and gold-decorated tin carbide (SnC) monolayers were investigated by using density functional calculations. The results indicate that O2 is adsorbed, with an energy of 0.95 eV, on the pristine SnC nanosheet in a bond-like configuration with each oxygen close to a carbon and a tin atom, respectively. There is a large electronic charge transfer from the SnC monolayer to the O2 molecule, which enlarges the molecule internal bond, indicating an activation towards a peroxo-like state. Also, a gold adatom can strongly bind to the SnC monolayer over a C atom. Furthermore, when O2 interacts with this Au adatom, it is spontaneously dissociated with an energy gain of 1.84 eV and where the final adsorption configuration consists of each oxygen on the top of different tin atoms but sharing the gold one.},
keywords = {Electronic materials, Oxygen dissociation, Single-atom catalysis, Tin carbide monolayers},
pubstate = {published},
tppubtype = {article}
}
In this work, the interactions between oxygen molecule O2 with pristine and gold-decorated tin carbide (SnC) monolayers were investigated by using density functional calculations. The results indicate that O2 is adsorbed, with an energy of 0.95 eV, on the pristine SnC nanosheet in a bond-like configuration with each oxygen close to a carbon and a tin atom, respectively. There is a large electronic charge transfer from the SnC monolayer to the O2 molecule, which enlarges the molecule internal bond, indicating an activation towards a peroxo-like state. Also, a gold adatom can strongly bind to the SnC monolayer over a C atom. Furthermore, when O2 interacts with this Au adatom, it is spontaneously dissociated with an energy gain of 1.84 eV and where the final adsorption configuration consists of each oxygen on the top of different tin atoms but sharing the gold one.
