Ab initio study of CNT NO2 gas sensor. Chemical Physics Letters, 2004, 387: 271~276Peng S, Cho K, Qi P F, et al. Ab initio study of CNT NO2 gas sensor. Chemical Physics Letters, 2004, 387: 271~276[DOI]S. Peng, K
An ab-initio Study of the B 35 Boron Nanocluster for Application as Atmospheric Gas ( NO , NO 2 , N 2 O , NH 3 ) SensorA new class of quasi-planar 2D borophene B35 has been investigated for gas sensing properties towards different atmospheric gases by DFT methods. The global minimum ...
The electronic and transport properties of carbon nanotube has been investigated in presence of ammonia gas molecule, using Density Functional Theory (DFT) based ab-initio approach. The model of CNT sensor has been build using zigzag (7, 0) CNT with a NH3 molecule adsorbed on its surface. ...
Ab-Initio Study of Physisorption of Hydrogen Cyanide on 2PANI: a Model for Polyaniline Gas SensorDFTPhysisorptionHydrogen CyanidePolyanilineWe investigated the adsorption properties of HCN on dianiline (as a model for polyaniline, denoted here as 2PANI) using density functional theory (DFT) by ...
In our work, we have explored the adsorption of nitrogen based small gas molecules like NO, NO2 and NH3 on Pt-doped SnS2 monolayer to exploit its potential to use as gas sensor. The results revealed that Pt-SnS2 monolayer can be employed as an efficient candidate in the gas sensing ...
Ab-initio characterization of iron-embedded nitrogen-doped graphene as a toxic gas sensorGas sensorsDFT StudyGrapheneDopingSenstivityJournal of Computational Electronics - Special binding sites in graphene are beneficial for near-surface interaction. These binding sites, which are supplied by single-atom ...
In addition, the transport properties are evaluated to propound the gas adsorption response of Yttrium (Y) doped -SnS 2 system on the device level. The result shows that all the gas molecules were strongly adsorbed on the Yttrium (Y) site of the Y-doped SnS 2 monolayer through formation ...
Shokuhi Rad A., Nasimi N, Jafari M, Sadeghi Shabestari D, Gerami E (2015) Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations, Sensors Actuat. B 220: 641-651....