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.
2017
Miranda, A.; Santiago, F.; Pérez, L. A.; Cruz-Irisson, M.
Silicon nanowires as potential gas sensors: A density functional study Artículo de revista
En: Sensors and Actuators B: Chemical, vol. 242, pp. 1246-1250, 2017, ISSN: 0925-4005.
Resumen | Enlaces | BibTeX | Etiquetas: Density Functional Theory, Gas sensing, Molecular adsorption, Silicon nanowires
@article{MIRANDA20171246,
title = {Silicon nanowires as potential gas sensors: A density functional study},
author = {A. Miranda and F. Santiago and L. A. P\'{e}rez and M. Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0925400516315106},
doi = {https://doi.org/10.1016/j.snb.2016.09.085},
issn = {0925-4005},
year = {2017},
date = {2017-01-01},
urldate = {2017-01-01},
journal = {Sensors and Actuators B: Chemical},
volume = {242},
pages = {1246-1250},
abstract = {Silicon nanowires (SiNWs) have chemical sensitivity to molecules such as NH3 and NO2. Yet, SiNWs have not been considered for sensing harmful gases such as CO, CO2, NO, SO2, and HCN. In this work, we theoretically address the capability of SiNWs, grown along the [111] crystallographic direction and with a diameter of 1.5nm, as molecular sensors to detect these gases. The density functional theory calculations indicate that CO, NO, NO2, and SO2 molecules can be adsorbed on the SiNWs surface with energies ranging from 0.07eV to 3.41eV. However, we have also found that SiNWs are not good candidates for sensing CO2 and HCN molecules.},
keywords = {Density Functional Theory, Gas sensing, Molecular adsorption, Silicon nanowires},
pubstate = {published},
tppubtype = {article}
}
Silicon nanowires (SiNWs) have chemical sensitivity to molecules such as NH3 and NO2. Yet, SiNWs have not been considered for sensing harmful gases such as CO, CO2, NO, SO2, and HCN. In this work, we theoretically address the capability of SiNWs, grown along the [111] crystallographic direction and with a diameter of 1.5nm, as molecular sensors to detect these gases. The density functional theory calculations indicate that CO, NO, NO2, and SO2 molecules can be adsorbed on the SiNWs surface with energies ranging from 0.07eV to 3.41eV. However, we have also found that SiNWs are not good candidates for sensing CO2 and HCN molecules.
